benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate

C51H65N7O12 — CID 139502517

About benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate

benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate (PubChem CID 139502517) has the molecular formula C51H65N7O12 and a molecular weight of 968.12 g/mol. Its IUPAC name is benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
• PubChem CID: 139502517
• Molecular Formula: C51H65N7O12
• Molecular Weight: 968.12 g/mol
• Exact Mass: 967.47
• IUPAC Name: benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
• SMILES: COc1ccc(NC(=O)[C@H](CCCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)ccc2OC)cc1C(N)=O
• InChI: InChI=1S/C51H65N7O12/c1-51(2,3)70-50(65)58-41(23-15-9-17-29-54-49(64)69-33-35-20-12-7-13-21-35)47(62)56-37-25-27-43(67-5)39(31-37)45(60)57-40(46(61)55-36-24-26-42(66-4)38(30-36)44(52)59)22-14-8-16-28-53-48(63)68-32-34-18-10-6-11-19-34/h6-7,10-13,18-21,24-27,30-31,40-41H,8-9,14-17,22-23,28-29,32-33H2,1-5H3,(H2,52,59)(H,53,63)(H,54,64)(H,55,61)(H,56,62)(H,57,60)(H,58,65)/t40-,41-/m0/s1
• InChIKey: LMVGHGQBMBZESA-YATWDLPUSA-N
• XLogP: 7.35
• TPSA: 263.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.12
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate?

The IUPAC name of benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate (CID 139502517) is benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate.

What is the SMILES notation for benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate?

The canonical SMILES for benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate is COc1ccc(NC(=O)[C@H](CCCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(NC(=O)[C@H](CCCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)ccc2OC)cc1C(N)=O.

What is the InChIKey of benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate?

The InChIKey is LMVGHGQBMBZESA-YATWDLPUSA-N. The full InChI is InChI=1S/C51H65N7O12/c1-51(2,3)70-50(65)58-41(23-15-9-17-29-54-49(64)69-33-35-20-12-7-13-21-35)47(62)56-37-25-27-43(67-5)39(31-37)45(60)57-40(46(61)55-36-24-26-42(66-4)38(30-36)44(52)59)22-14-8-16-28-53-48(63)68-32-34-18-10-6-11-19-34/h6-7,10-13,18-21,24-27,30-31,40-41H,8-9,14-17,22-23,28-29,32-33H2,1-5H3,(H2,52,59)(H,53,63)(H,54,64)(H,55,61)(H,56,62)(H,57,60)(H,58,65)/t40-,41-/m0/s1.

What are the key properties of benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate?

benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate has a molecular weight of 968.12 g/mol, XLogP of 7.35, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate is sourced from PubChem (CID 139502517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).