(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid

C157H171Cl6N27O58S — CID 158401529

IUPAC(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid
SMILESCC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3C)N2C1=O.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)OCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H29Cl2N5O10.C28H27Cl2N5O9.C28H30N4O10.C26H32N4O10.C23H25Cl2N5O9.C23H28N4O10S/c30-18-8-4-9-19(31)25(18)27(42)45-16-22(37)20(14-24(39)40)32-26(41)21-10-5-12-35-23(38)11-13-34(29(44)36(21)35)33-28(43)46-15-17-6-2-1-3-7-17;29-17-8-4-9-18(30)24(17)27(42)44-15-21(36)19(14-23(38)39)31-26(41)20-10-5-12-34-22(37)11-13-33(28(43)35(20)34)32-25(40)16-6-2-1-3-7-16;1-41-28(40)30-19-11-12-23(34)31-13-5-10-21(32(31)26(19)38)25(37)29-20(14-24(35)36)22(33)15-42-27(39)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)22(14)25(37)40-13-19(31)17(12-21(33)34)27-23(35)18-8-5-11-29-20(32)10-9-16(24(36)30(18)29)28-26(38)39-3;1-12(31)27-28-9-7-18(33)29-8-3-6-16(30(29)23(28)38)21(36)26-15(10-19(34)35)17(32)11-39-22(37)20-13(24)4-2-5-14(20)25;1-12-7-9-38-19(12)22(34)37-11-16(28)14(10-18(30)31)24-20(32)15-4-3-8-26-17(29)6-5-13(21(33)27(15)26)25-23(35)36-2/h1-4,6-9,20-21H,5,10-16H2,(H,32,41)(H,33,43)(H,39,40);1-4,6-9,19-20H,5,10-15H2,(H,31,41)(H,32,40)(H,38,39);2-4,6-9,19-21H,5,10-15H2,1H3,(H,29,37)(H,30,40)(H,35,36);4,6-7,16-18H,5,8-13H2,1-3H3,(H,27,35)(H,28,38)(H,33,34);2,4-5,15-16H,3,6-11H2,1H3,(H,26,36)(H,27,31)(H,34,35);7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,24,32)(H,25,35)(H,30,31)/t20-,21-;19-,20-;19-,20-,21-;16-,17-,18-;15-,16-;13-,14-,15-/m000000/s1
InChIKeyGYDUISSTEUQISZ-PJUYTUHWSA-N
MW3609.01 g/mol
LogP6.39
Rot. Bonds57

About (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid

(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid (PubChem CID 158401529) has the molecular formula C157H171Cl6N27O58S and a molecular weight of 3609.01 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid
PubChem CID158401529
Molecular FormulaC157H171Cl6N27O58S
Molecular Weight3609.01 g/mol
Exact Mass3603.91
IUPAC Name(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid
SMILESCC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3C)N2C1=O.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)OCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H29Cl2N5O10.C28H27Cl2N5O9.C28H30N4O10.C26H32N4O10.C23H25Cl2N5O9.C23H28N4O10S/c30-18-8-4-9-19(31)25(18)27(42)45-16-22(37)20(14-24(39)40)32-26(41)21-10-5-12-35-23(38)11-13-34(29(44)36(21)35)33-28(43)46-15-17-6-2-1-3-7-17;29-17-8-4-9-18(30)24(17)27(42)44-15-21(36)19(14-23(38)39)31-26(41)20-10-5-12-34-22(37)11-13-33(28(43)35(20)34)32-25(40)16-6-2-1-3-7-16;1-41-28(40)30-19-11-12-23(34)31-13-5-10-21(32(31)26(19)38)25(37)29-20(14-24(35)36)22(33)15-42-27(39)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)22(14)25(37)40-13-19(31)17(12-21(33)34)27-23(35)18-8-5-11-29-20(32)10-9-16(24(36)30(18)29)28-26(38)39-3;1-12(31)27-28-9-7-18(33)29-8-3-6-16(30(29)23(28)38)21(36)26-15(10-19(34)35)17(32)11-39-22(37)20-13(24)4-2-5-14(20)25;1-12-7-9-38-19(12)22(34)37-11-16(28)14(10-18(30)31)24-20(32)15-4-3-8-26-17(29)6-5-13(21(33)27(15)26)25-23(35)36-2/h1-4,6-9,20-21H,5,10-16H2,(H,32,41)(H,33,43)(H,39,40);1-4,6-9,19-20H,5,10-15H2,(H,31,41)(H,32,40)(H,38,39);2-4,6-9,19-21H,5,10-15H2,1H3,(H,29,37)(H,30,40)(H,35,36);4,6-7,16-18H,5,8-13H2,1-3H3,(H,27,35)(H,28,38)(H,33,34);2,4-5,15-16H,3,6-11H2,1H3,(H,26,36)(H,27,31)(H,34,35);7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,24,32)(H,25,35)(H,30,31)/t20-,21-;19-,20-;19-,20-,21-;16-,17-,18-;15-,16-;13-,14-,15-/m000000/s1
InChIKeyGYDUISSTEUQISZ-PJUYTUHWSA-N
XLogP6.39
TPSA1123.58 Ų
H-Bond Donors18
H-Bond Acceptors53
Rotatable Bonds57
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003609.01
LogP ≤ 56.39
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1053

Analyze (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(4S,7S)-7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid
CID 161442991
(3S)-3-[[(10S)-2-[(2-chlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(3-chlorothiophene-2-carbonyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methoxybenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-(methoxycarbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid;(3S)-3-[[(10S)-2-[(2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 160890918
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[7-[[4-[(dimethylamino)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58753182
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 22094390
[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 18465727
(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid
CID 74007864
[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10533353
[(3S)-3-[[(4S,7S)-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxobutyl] 2,6-dichlorobenzoate
CID 10188744
[(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
CID 59960832
[3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
CID 20670264

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid (CID 158401529) is (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid is CC(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3c(C)cccc3C)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3cccc4ccccc34)N2C1=O.COC(=O)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c3sccc3C)N2C1=O.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)OCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid?
The InChIKey is GYDUISSTEUQISZ-PJUYTUHWSA-N. The full InChI is InChI=1S/C29H29Cl2N5O10.C28H27Cl2N5O9.C28H30N4O10.C26H32N4O10.C23H25Cl2N5O9.C23H28N4O10S/c30-18-8-4-9-19(31)25(18)27(42)45-16-22(37)20(14-24(39)40)32-26(41)21-10-5-12-35-23(38)11-13-34(29(44)36(21)35)33-28(43)46-15-17-6-2-1-3-7-17;29-17-8-4-9-18(30)24(17)27(42)44-15-21(36)19(14-23(38)39)31-26(41)20-10-5-12-34-22(37)11-13-33(28(43)35(20)34)32-25(40)16-6-2-1-3-7-16;1-41-28(40)30-19-11-12-23(34)31-13-5-10-21(32(31)26(19)38)25(37)29-20(14-24(35)36)22(33)15-42-27(39)18-9-4-7-16-6-2-3-8-17(16)18;1-14-6-4-7-15(2)22(14)25(37)40-13-19(31)17(12-21(33)34)27-23(35)18-8-5-11-29-20(32)10-9-16(24(36)30(18)29)28-26(38)39-3;1-12(31)27-28-9-7-18(33)29-8-3-6-16(30(29)23(28)38)21(36)26-15(10-19(34)35)17(32)11-39-22(37)20-13(24)4-2-5-14(20)25;1-12-7-9-38-19(12)22(34)37-11-16(28)14(10-18(30)31)24-20(32)15-4-3-8-26-17(29)6-5-13(21(33)27(15)26)25-23(35)36-2/h1-4,6-9,20-21H,5,10-16H2,(H,32,41)(H,33,43)(H,39,40);1-4,6-9,19-20H,5,10-15H2,(H,31,41)(H,32,40)(H,38,39);2-4,6-9,19-21H,5,10-15H2,1H3,(H,29,37)(H,30,40)(H,35,36);4,6-7,16-18H,5,8-13H2,1-3H3,(H,27,35)(H,28,38)(H,33,34);2,4-5,15-16H,3,6-11H2,1H3,(H,26,36)(H,27,31)(H,34,35);7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,24,32)(H,25,35)(H,30,31)/t20-,21-;19-,20-;19-,20-,21-;16-,17-,18-;15-,16-;13-,14-,15-/m000000/s1.
What are the key properties of (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid?
(3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid has a molecular weight of 3609.01 g/mol, XLogP of 6.39, 57 rotatable bonds, 18 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(10S)-2-acetamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid;(3S)-5-(2,6-dimethylbenzoyl)oxy-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(3-methylthiophene-2-carbonyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(naphthalene-1-carbonyloxy)-4-oxopentanoic acid is sourced from PubChem (CID 158401529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).