(3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid

C139H159ClN22O37S — CID 161249635

About (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid

(3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid (PubChem CID 161249635) has the molecular formula C139H159ClN22O37S and a molecular weight of 2797.44 g/mol. Its IUPAC name is (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid
• PubChem CID: 161249635
• Molecular Formula: C139H159ClN22O37S
• Molecular Weight: 2797.44 g/mol
• Exact Mass: 2795.06
• IUPAC Name: (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid
• SMILES: COc1cccc2oc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)nc12.Cc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12)C(=O)CSCc1ccccc1Cl.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2CCC[C@H](NC(=O)CCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C31H35ClN4O7S.C31H33N5O9.C31H33N5O8.C23H28N4O7.C23H30N4O6/c32-22-10-5-4-9-21(22)18-44-19-26(37)24(17-29(40)41)34-30(42)25-11-6-16-35-28(39)15-13-23(31(43)36(25)35)33-27(38)14-12-20-7-2-1-3-8-20;1-44-22-10-5-11-23-27(22)34-30(45-23)28(41)20(17-26(39)40)33-29(42)21-9-6-16-35-25(38)15-13-19(31(43)36(21)35)32-24(37)14-12-18-7-3-2-4-8-18;1-18-7-5-10-20-28(18)44-30(34-20)27(41)22(17-26(39)40)33-29(42)23-11-6-16-35-25(38)15-13-21(31(43)36(23)35)32-24(37)14-12-19-8-3-2-4-9-19;28-14-16(13-21(31)32)24-22(33)18-7-4-12-26-20(30)11-9-17(23(34)27(18)26)25-19(29)10-8-15-5-2-1-3-6-15;28-15-17(14-21(30)31)24-22(32)19-9-5-13-26-12-4-8-18(23(33)27(19)26)25-20(29)11-10-16-6-2-1-3-7-16/h1-5,7-10,23-25H,6,11-19H2,(H,33,38)(H,34,42)(H,40,41);2-5,7-8,10-11,19-21H,6,9,12-17H2,1H3,(H,32,37)(H,33,42)(H,39,40);2-5,7-10,21-23H,6,11-17H2,1H3,(H,32,37)(H,33,42)(H,39,40);1-3,5-6,14,16-18H,4,7-13H2,(H,24,33)(H,25,29)(H,31,32);1-3,6-7,15,17-19H,4-5,8-14H2,(H,24,32)(H,25,29)(H,30,31)/t23-,24-,25-;19-,20-,21-;21-,22-,23-;16-,17-,18-;17-,18-,19-/m00000/s1
• InChIKey: VBCDZRFWUYKDPJ-JIHBAVMTSA-N
• XLogP: 6.35
• TPSA: 810.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 52
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2797.44
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid?

The IUPAC name of (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid (CID 161249635) is (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid is COc1cccc2oc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)nc12.Cc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN4C(=O)CC[C@H](NC(=O)CCc5ccccc5)C(=O)N34)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12)C(=O)CSCc1ccccc1Cl.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)CCc3ccccc3)C(=O)N12.O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2CCC[C@H](NC(=O)CCc3ccccc3)C(=O)N12.

What is the InChIKey of (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid?

The InChIKey is VBCDZRFWUYKDPJ-JIHBAVMTSA-N. The full InChI is InChI=1S/C31H35ClN4O7S.C31H33N5O9.C31H33N5O8.C23H28N4O7.C23H30N4O6/c32-22-10-5-4-9-21(22)18-44-19-26(37)24(17-29(40)41)34-30(42)25-11-6-16-35-28(39)15-13-23(31(43)36(25)35)33-27(38)14-12-20-7-2-1-3-8-20;1-44-22-10-5-11-23-27(22)34-30(45-23)28(41)20(17-26(39)40)33-29(42)21-9-6-16-35-25(38)15-13-19(31(43)36(21)35)32-24(37)14-12-18-7-3-2-4-8-18;1-18-7-5-10-20-28(18)44-30(34-20)27(41)22(17-26(39)40)33-29(42)23-11-6-16-35-25(38)15-13-21(31(43)36(23)35)32-24(37)14-12-19-8-3-2-4-9-19;28-14-16(13-21(31)32)24-22(33)18-7-4-12-26-20(30)11-9-17(23(34)27(18)26)25-19(29)10-8-15-5-2-1-3-6-15;28-15-17(14-21(30)31)24-22(32)19-9-5-13-26-12-4-8-18(23(33)27(19)26)25-20(29)11-10-16-6-2-1-3-7-16/h1-5,7-10,23-25H,6,11-19H2,(H,33,38)(H,34,42)(H,40,41);2-5,7-8,10-11,19-21H,6,9,12-17H2,1H3,(H,32,37)(H,33,42)(H,39,40);2-5,7-10,21-23H,6,11-17H2,1H3,(H,32,37)(H,33,42)(H,39,40);1-3,5-6,14,16-18H,4,7-13H2,(H,24,33)(H,25,29)(H,31,32);1-3,6-7,15,17-19H,4-5,8-14H2,(H,24,32)(H,25,29)(H,30,31)/t23-,24-,25-;19-,20-,21-;21-,22-,23-;16-,17-,18-;17-,18-,19-/m00000/s1.

What are the key properties of (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid?

(3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid has a molecular weight of 2797.44 g/mol, XLogP of 6.35, 52 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2-chlorophenyl)methylsulfanyl]-3-[[(4S,7S)-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;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(4S,7S)-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 161249635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).