[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C73H94N10O20 — CID 167164515

About [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 167164515) has the molecular formula C73H94N10O20 and a molecular weight of 1431.60 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 167164515
• Molecular Formula: C73H94N10O20
• Molecular Weight: 1431.60 g/mol
• Exact Mass: 1430.66
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)cc4)c(OC)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C73H94N10O20/c1-40(2)62(76-46(9)84)66(88)74-44(7)64(86)77-49-20-16-47(17-21-49)38-102-72(94)82-53-34-59(57(97-11)32-51(53)68(90)80-36-42(5)30-55(80)70(82)92)100-25-14-13-15-26-101-60-35-54-52(33-58(60)98-12)69(91)81-37-43(6)31-56(81)71(93)83(54)73(95)103-39-48-18-22-50(23-19-48)78-65(87)45(8)75-67(89)63(41(3)4)79-61(85)24-27-99-29-28-96-10/h16-23,32-37,40-41,44-45,55-56,62-63,70-71,92-93H,13-15,24-31,38-39H2,1-12H3,(H,74,88)(H,75,89)(H,76,84)(H,77,86)(H,78,87)(H,79,85)/t44-,45-,55-,56-,62-,63?,70-,71-/m0/s1
• InChIKey: HYOGGMCLJUTLPE-GVCWKVENSA-N
• XLogP: 6.76
• TPSA: 370.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1431.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 167164515) is [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COCCOCCC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)cc4)c(OC)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is HYOGGMCLJUTLPE-GVCWKVENSA-N. The full InChI is InChI=1S/C73H94N10O20/c1-40(2)62(76-46(9)84)66(88)74-44(7)64(86)77-49-20-16-47(17-21-49)38-102-72(94)82-53-34-59(57(97-11)32-51(53)68(90)80-36-42(5)30-55(80)70(82)92)100-25-14-13-15-26-101-60-35-54-52(33-58(60)98-12)69(91)81-37-43(6)31-56(81)71(93)83(54)73(95)103-39-48-18-22-50(23-19-48)78-65(87)45(8)75-67(89)63(41(3)4)79-61(85)24-27-99-29-28-96-10/h16-23,32-37,40-41,44-45,55-56,62-63,70-71,92-93H,13-15,24-31,38-39H2,1-12H3,(H,74,88)(H,75,89)(H,76,84)(H,77,86)(H,78,87)(H,79,85)/t44-,45-,55-,56-,62-,63?,70-,71-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1431.60 g/mol, XLogP of 6.76, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 167164515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).