(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C122H146Cl3N23O38 — CID 159461365

IUPAC(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(NC(C)=O)c(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OC)cc3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(NC(C)=O)c3)C(=O)N12
InChIInChI=1S/C25H30ClN5O8.C25H31N5O8.C25H29N5O7.C24H30N4O8.C23H26Cl2N4O7/c1-3-38-25-18(12-21(34)39-25)29-23(36)19-5-4-10-30-20(33)9-8-17(24(37)31(19)30)28-22(35)14-6-7-16(15(26)11-14)27-13(2)32;1-3-37-25-18(13-21(33)38-25)28-23(35)19-8-5-11-29-20(32)10-9-17(24(36)30(19)29)27-22(34)15-6-4-7-16(12-15)26-14(2)31;1-2-36-25-18(13-21(32)37-25)28-23(34)19-8-5-11-29-20(31)10-9-16(24(35)30(19)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17;1-3-35-24-17(13-20(30)36-24)26-22(32)18-5-4-12-27-19(29)11-10-16(23(33)28(18)27)25-21(31)14-6-8-15(34-2)9-7-14;1-2-35-23-16(11-19(31)36-23)27-21(33)17-4-3-7-28-18(30)6-5-15(22(34)29(17)28)26-20(32)12-8-13(24)10-14(25)9-12/h6-7,11,17-19,25H,3-5,8-10,12H2,1-2H3,(H,27,32)(H,28,35)(H,29,36);4,6-7,12,17-19,25H,3,5,8-11,13H2,1-2H3,(H,26,31)(H,27,34)(H,28,35);3-4,6-7,12,16,18-19,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34);6-9,16-18,24H,3-5,10-13H2,1-2H3,(H,25,31)(H,26,32);8-10,15-17,23H,2-7,11H2,1H3,(H,26,32)(H,27,33)/t2*17-,18-,19-,25?;16-,18-,19-,25?;16-,17-,18-,24?;15-,16-,17-,23?/m00000/s1
InChIKeyLUQCFCNNIJWVID-DHKURRBQSA-N
MW2648.99 g/mol
LogP2.91
Rot. Bonds33

About (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 159461365) has the molecular formula C122H146Cl3N23O38 and a molecular weight of 2648.99 g/mol. Its IUPAC name is (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID159461365
Molecular FormulaC122H146Cl3N23O38
Molecular Weight2648.99 g/mol
Exact Mass2645.93
IUPAC Name(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(NC(C)=O)c(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OC)cc3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(NC(C)=O)c3)C(=O)N12
InChIInChI=1S/C25H30ClN5O8.C25H31N5O8.C25H29N5O7.C24H30N4O8.C23H26Cl2N4O7/c1-3-38-25-18(12-21(34)39-25)29-23(36)19-5-4-10-30-20(33)9-8-17(24(37)31(19)30)28-22(35)14-6-7-16(15(26)11-14)27-13(2)32;1-3-37-25-18(13-21(33)38-25)28-23(35)19-8-5-11-29-20(32)10-9-17(24(36)30(19)29)27-22(34)15-6-4-7-16(12-15)26-14(2)31;1-2-36-25-18(13-21(32)37-25)28-23(34)19-8-5-11-29-20(31)10-9-16(24(35)30(19)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17;1-3-35-24-17(13-20(30)36-24)26-22(32)18-5-4-12-27-19(29)11-10-16(23(33)28(18)27)25-21(31)14-6-8-15(34-2)9-7-14;1-2-35-23-16(11-19(31)36-23)27-21(33)17-4-3-7-28-18(30)6-5-15(22(34)29(17)28)26-20(32)12-8-13(24)10-14(25)9-12/h6-7,11,17-19,25H,3-5,8-10,12H2,1-2H3,(H,27,32)(H,28,35)(H,29,36);4,6-7,12,17-19,25H,3,5,8-11,13H2,1-2H3,(H,26,31)(H,27,34)(H,28,35);3-4,6-7,12,16,18-19,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34);6-9,16-18,24H,3-5,10-13H2,1-2H3,(H,25,31)(H,26,32);8-10,15-17,23H,2-7,11H2,1H3,(H,26,32)(H,27,33)/t2*17-,18-,19-,25?;16-,18-,19-,25?;16-,17-,18-,24?;15-,16-,17-,23?/m00000/s1
InChIKeyLUQCFCNNIJWVID-DHKURRBQSA-N
XLogP2.91
TPSA754.97 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002648.99
LogP ≤ 52.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 159461365) is (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(NC(C)=O)c(Cl)c3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OC)cc3)C(=O)N12.CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(NC(C)=O)c3)C(=O)N12.
What is the InChIKey of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is LUQCFCNNIJWVID-DHKURRBQSA-N. The full InChI is InChI=1S/C25H30ClN5O8.C25H31N5O8.C25H29N5O7.C24H30N4O8.C23H26Cl2N4O7/c1-3-38-25-18(12-21(34)39-25)29-23(36)19-5-4-10-30-20(33)9-8-17(24(37)31(19)30)28-22(35)14-6-7-16(15(26)11-14)27-13(2)32;1-3-37-25-18(13-21(33)38-25)28-23(35)19-8-5-11-29-20(32)10-9-17(24(36)30(19)29)27-22(34)15-6-4-7-16(12-15)26-14(2)31;1-2-36-25-18(13-21(32)37-25)28-23(34)19-8-5-11-29-20(31)10-9-16(24(35)30(19)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17;1-3-35-24-17(13-20(30)36-24)26-22(32)18-5-4-12-27-19(29)11-10-16(23(33)28(18)27)25-21(31)14-6-8-15(34-2)9-7-14;1-2-35-23-16(11-19(31)36-23)27-21(33)17-4-3-7-28-18(30)6-5-15(22(34)29(17)28)26-20(32)12-8-13(24)10-14(25)9-12/h6-7,11,17-19,25H,3-5,8-10,12H2,1-2H3,(H,27,32)(H,28,35)(H,29,36);4,6-7,12,17-19,25H,3,5,8-11,13H2,1-2H3,(H,26,31)(H,27,34)(H,28,35);3-4,6-7,12,16,18-19,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34);6-9,16-18,24H,3-5,10-13H2,1-2H3,(H,25,31)(H,26,32);8-10,15-17,23H,2-7,11H2,1H3,(H,26,32)(H,27,33)/t2*17-,18-,19-,25?;16-,18-,19-,25?;16-,17-,18-,24?;15-,16-,17-,23?/m00000/s1.
What are the key properties of (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 2648.99 g/mol, XLogP of 2.91, 33 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[(3-acetamidobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-7-[(3,5-dichlorobenzoyl)amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(4S,7S)-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 159461365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).