4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

C38H49N5O12 — CID 135351130

About 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (PubChem CID 135351130) has the molecular formula C38H49N5O12 and a molecular weight of 767.83 g/mol. Its IUPAC name is 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
• PubChem CID: 135351130
• Molecular Formula: C38H49N5O12
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.34
• IUPAC Name: 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
• SMILES: C=CCOC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCC(=O)O)c(OC)cc3C(=O)N3CCCC[C@H]3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C38H49N5O12/c1-6-17-54-37(50)41-32(22(2)3)34(47)39-23(4)33(46)40-25-14-12-24(13-15-25)21-55-38(51)43-28-20-30(53-18-9-11-31(44)45)29(52-5)19-26(28)35(48)42-16-8-7-10-27(42)36(43)49/h6,12-15,19-20,22-23,27,32,36,49H,1,7-11,16-18,21H2,2-5H3,(H,39,47)(H,40,46)(H,41,50)(H,44,45)/t23?,27-,32?,36-/m0/s1
• InChIKey: MAUYDGKQEDEGPU-WSNRGLJOSA-N
• XLogP: 3.79
• TPSA: 222.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (CID 135351130) is 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is C=CCOC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCC(=O)O)c(OC)cc3C(=O)N3CCCC[C@H]3[C@@H]2O)cc1)C(C)C.

What is the InChIKey of 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

The InChIKey is MAUYDGKQEDEGPU-WSNRGLJOSA-N. The full InChI is InChI=1S/C38H49N5O12/c1-6-17-54-37(50)41-32(22(2)3)34(47)39-23(4)33(46)40-25-14-12-24(13-15-25)21-55-38(51)43-28-20-30(53-18-9-11-31(44)45)29(52-5)19-26(28)35(48)42-16-8-7-10-27(42)36(43)49/h6,12-15,19-20,22-23,27,32,36,49H,1,7-11,16-18,21H2,2-5H3,(H,39,47)(H,40,46)(H,41,50)(H,44,45)/t23?,27-,32?,36-/m0/s1.

What are the key properties of 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?

4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid has a molecular weight of 767.83 g/mol, XLogP of 3.79, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 135351130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).