methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate

C35H42N4O7 — CID 118077250

About methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate

methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate (PubChem CID 118077250) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate
• PubChem CID: 118077250
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N1C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C35H42N4O7/c1-22-16-17-24-12-8-9-13-25(24)26(22)20-39-29-15-11-10-14-28(29)38(30(40)18-19-31(41)45-7)21-27(33(39)43)36-32(42)23(2)37(6)34(44)46-35(3,4)5/h8-17,23,27H,18-21H2,1-7H3,(H,36,42)/t23-,27-/m0/s1
• InChIKey: GYPWDAFKMVPSFB-HOFKKMOUSA-N
• XLogP: 4.72
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate (CID 118077250) is methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.

What is the InChIKey of methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate?

The InChIKey is GYPWDAFKMVPSFB-HOFKKMOUSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-22-16-17-24-12-8-9-13-25(24)26(22)20-39-29-15-11-10-14-28(29)38(30(40)18-19-31(41)45-7)21-27(33(39)43)36-32(42)23(2)37(6)34(44)46-35(3,4)5/h8-17,23,27H,18-21H2,1-7H3,(H,36,42)/t23-,27-/m0/s1.

What are the key properties of methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate?

methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate has a molecular weight of 630.74 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 118077250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).