2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide

C167H241N63O31S10 — CID 158077324

IUPAC2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide
SMILESCN1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.CN1CCN(S(=O)(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nc4ccccc4s3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NC(=O)CN2CCNCC2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CC[C@H](NC(=O)Cc2ccc(CN=C(N)N)cc2)C1=O)C(=O)c1nccs1.NCc1ccc(CC(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.[H]/N=C(\N)c1ccc(CS(=O)(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C25H34N10O4S.C25H34N8O4S.C24H34N10O5S2.C24H35N9O5S2.C24H33N9O5S2.C23H36N8O4S.C22H35N9O4S/c26-24(27)31-8-1-2-17(21(38)22-30-9-11-40-22)33-20(37)14-35-10-7-18(23(35)39)34-19(36)12-15-3-5-16(6-4-15)13-32-25(28)29;26-14-17-7-5-16(6-8-17)13-20(34)32-19-4-2-11-33(24(19)37)15-21(35)31-18(3-1-9-30-25(27)28)22(36)23-29-10-12-38-23;25-23(26)30-9-1-3-17(20(36)21-29-10-12-40-21)32-19(35)13-34-11-2-4-18(22(34)37)33-41(38,39)14-15-5-7-16(8-6-15)31-24(27)28;1-31-11-13-33(14-12-31)40(37,38)30-18-8-10-32(23(18)36)15-20(34)28-17(6-4-9-27-24(25)26)21(35)22-29-16-5-2-3-7-19(16)39-22;25-21(26)16-7-5-15(6-8-16)14-40(37,38)32-18-4-2-11-33(23(18)36)13-19(34)31-17(3-1-9-30-24(27)28)20(35)22-29-10-12-39-22;1-30-9-4-15(5-10-30)13-18(32)29-17-6-11-31(22(17)35)14-19(33)28-16(3-2-7-27-23(24)25)20(34)21-26-8-12-36-21;23-22(24)27-5-1-3-15(19(34)20-26-8-12-36-20)28-18(33)14-31-9-2-4-16(21(31)35)29-17(32)13-30-10-6-25-7-11-30/h3-6,9,11,17-18H,1-2,7-8,10,12-14H2,(H,33,37)(H,34,36)(H4,26,27,31)(H4,28,29,32);5-8,10,12,18-19H,1-4,9,11,13-15,26H2,(H,31,35)(H,32,34)(H4,27,28,30);5-8,10,12,17-18,33H,1-4,9,11,13-14H2,(H,32,35)(H4,25,26,30)(H4,27,28,31);2-3,5,7,17-18,30H,4,6,8-15H2,1H3,(H,28,34)(H4,25,26,27);5-8,10,12,17-18,32H,1-4,9,11,13-14H2,(H3,25,26)(H,31,34)(H4,27,28,30);8,12,15-17H,2-7,9-11,13-14H2,1H3,(H,28,33)(H,29,32)(H4,24,25,27);8,12,15-16,25H,1-7,9-11,13-14H2,(H,28,33)(H,29,32)(H4,23,24,27)/t17-,18-;18-,19-;3*17-,18-;16-,17-;15-,16-/m0000000/s1
InChIKeyFMNLBYFTJYNIHU-JMTMIHRUSA-N
MW3947.84 g/mol
LogP-7.70
Rot. Bonds91

About 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide

2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide (PubChem CID 158077324) has the molecular formula C167H241N63O31S10 and a molecular weight of 3947.84 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide
PubChem CID158077324
Molecular FormulaC167H241N63O31S10
Molecular Weight3947.84 g/mol
Exact Mass3944.64
IUPAC Name2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide
SMILESCN1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.CN1CCN(S(=O)(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nc4ccccc4s3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NC(=O)CN2CCNCC2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CC[C@H](NC(=O)Cc2ccc(CN=C(N)N)cc2)C1=O)C(=O)c1nccs1.NCc1ccc(CC(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.[H]/N=C(\N)c1ccc(CS(=O)(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C25H34N10O4S.C25H34N8O4S.C24H34N10O5S2.C24H35N9O5S2.C24H33N9O5S2.C23H36N8O4S.C22H35N9O4S/c26-24(27)31-8-1-2-17(21(38)22-30-9-11-40-22)33-20(37)14-35-10-7-18(23(35)39)34-19(36)12-15-3-5-16(6-4-15)13-32-25(28)29;26-14-17-7-5-16(6-8-17)13-20(34)32-19-4-2-11-33(24(19)37)15-21(35)31-18(3-1-9-30-25(27)28)22(36)23-29-10-12-38-23;25-23(26)30-9-1-3-17(20(36)21-29-10-12-40-21)32-19(35)13-34-11-2-4-18(22(34)37)33-41(38,39)14-15-5-7-16(8-6-15)31-24(27)28;1-31-11-13-33(14-12-31)40(37,38)30-18-8-10-32(23(18)36)15-20(34)28-17(6-4-9-27-24(25)26)21(35)22-29-16-5-2-3-7-19(16)39-22;25-21(26)16-7-5-15(6-8-16)14-40(37,38)32-18-4-2-11-33(23(18)36)13-19(34)31-17(3-1-9-30-24(27)28)20(35)22-29-10-12-39-22;1-30-9-4-15(5-10-30)13-18(32)29-17-6-11-31(22(17)35)14-19(33)28-16(3-2-7-27-23(24)25)20(34)21-26-8-12-36-21;23-22(24)27-5-1-3-15(19(34)20-26-8-12-36-20)28-18(33)14-31-9-2-4-16(21(31)35)29-17(32)13-30-10-6-25-7-11-30/h3-6,9,11,17-18H,1-2,7-8,10,12-14H2,(H,33,37)(H,34,36)(H4,26,27,31)(H4,28,29,32);5-8,10,12,18-19H,1-4,9,11,13-15,26H2,(H,31,35)(H,32,34)(H4,27,28,30);5-8,10,12,17-18,33H,1-4,9,11,13-14H2,(H,32,35)(H4,25,26,30)(H4,27,28,31);2-3,5,7,17-18,30H,4,6,8-15H2,1H3,(H,28,34)(H4,25,26,27);5-8,10,12,17-18,32H,1-4,9,11,13-14H2,(H3,25,26)(H,31,34)(H4,27,28,30);8,12,15-17H,2-7,9-11,13-14H2,1H3,(H,28,33)(H,29,32)(H4,24,25,27);8,12,15-16,25H,1-7,9-11,13-14H2,(H,28,33)(H,29,32)(H4,23,24,27)/t17-,18-;18-,19-;3*17-,18-;16-,17-;15-,16-/m0000000/s1
InChIKeyFMNLBYFTJYNIHU-JMTMIHRUSA-N
XLogP-7.70
TPSA1490.98 Ų
H-Bond Donors36
H-Bond Acceptors60
Rotatable Bonds91
Heavy Atoms271
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003947.84
LogP ≤ 5-7.70
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1060

Analyze 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide with MolForge

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What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide (CID 158077324) is 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide is CN1CCC(CC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.CN1CCN(S(=O)(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nc4ccccc4s3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NC(=O)CN2CCNCC2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CC[C@H](NC(=O)Cc2ccc(CN=C(N)N)cc2)C1=O)C(=O)c1nccs1.NCc1ccc(CC(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.[H]/N=C(\N)c1ccc(CS(=O)(=O)N[C@H]2CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide?
The InChIKey is FMNLBYFTJYNIHU-JMTMIHRUSA-N. The full InChI is InChI=1S/C25H34N10O4S.C25H34N8O4S.C24H34N10O5S2.C24H35N9O5S2.C24H33N9O5S2.C23H36N8O4S.C22H35N9O4S/c26-24(27)31-8-1-2-17(21(38)22-30-9-11-40-22)33-20(37)14-35-10-7-18(23(35)39)34-19(36)12-15-3-5-16(6-4-15)13-32-25(28)29;26-14-17-7-5-16(6-8-17)13-20(34)32-19-4-2-11-33(24(19)37)15-21(35)31-18(3-1-9-30-25(27)28)22(36)23-29-10-12-38-23;25-23(26)30-9-1-3-17(20(36)21-29-10-12-40-21)32-19(35)13-34-11-2-4-18(22(34)37)33-41(38,39)14-15-5-7-16(8-6-15)31-24(27)28;1-31-11-13-33(14-12-31)40(37,38)30-18-8-10-32(23(18)36)15-20(34)28-17(6-4-9-27-24(25)26)21(35)22-29-16-5-2-3-7-19(16)39-22;25-21(26)16-7-5-15(6-8-16)14-40(37,38)32-18-4-2-11-33(23(18)36)13-19(34)31-17(3-1-9-30-24(27)28)20(35)22-29-10-12-39-22;1-30-9-4-15(5-10-30)13-18(32)29-17-6-11-31(22(17)35)14-19(33)28-16(3-2-7-27-23(24)25)20(34)21-26-8-12-36-21;23-22(24)27-5-1-3-15(19(34)20-26-8-12-36-20)28-18(33)14-31-9-2-4-16(21(31)35)29-17(32)13-30-10-6-25-7-11-30/h3-6,9,11,17-18H,1-2,7-8,10,12-14H2,(H,33,37)(H,34,36)(H4,26,27,31)(H4,28,29,32);5-8,10,12,18-19H,1-4,9,11,13-15,26H2,(H,31,35)(H,32,34)(H4,27,28,30);5-8,10,12,17-18,33H,1-4,9,11,13-14H2,(H,32,35)(H4,25,26,30)(H4,27,28,31);2-3,5,7,17-18,30H,4,6,8-15H2,1H3,(H,28,34)(H4,25,26,27);5-8,10,12,17-18,32H,1-4,9,11,13-14H2,(H3,25,26)(H,31,34)(H4,27,28,30);8,12,15-17H,2-7,9-11,13-14H2,1H3,(H,28,33)(H,29,32)(H4,24,25,27);8,12,15-16,25H,1-7,9-11,13-14H2,(H,28,33)(H,29,32)(H4,23,24,27)/t17-,18-;18-,19-;3*17-,18-;16-,17-;15-,16-/m0000000/s1.
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide?
2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide has a molecular weight of 3947.84 g/mol, XLogP of -7.70, 91 rotatable bonds, 36 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[(3S)-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]acetamide;2-[(3S)-3-[(4-carbamimidoylphenyl)methylsulfonylamino]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[4-[(diaminomethylideneamino)methyl]phenyl]-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]-2-piperazin-1-ylacetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[[4-(diaminomethylideneamino)phenyl]methylsulfonylamino]-2-oxopiperidin-1-yl]acetamide is sourced from PubChem (CID 158077324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).