[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate

C35H42N4O6 — CID 86578335

About [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate (PubChem CID 86578335) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate
• PubChem CID: 86578335
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC2CC2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H42N4O6/c1-43-35(42)39-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)38-30-15-9-8-10-25(30)18-19-29-21-36-28(22-44-29)23-45-34(41)37-20-24-16-17-24/h2-15,24,28-29,31-32,36H,16-23H2,1H3,(H,37,41)(H,38,40)(H,39,42)/t28-,29+,32-/m0/s1
• InChIKey: RGGBEYAJENLEIW-LBRLCBGXSA-N
• XLogP: 4.61
• TPSA: 127.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate (CID 86578335) is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC2CC2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate?

The InChIKey is RGGBEYAJENLEIW-LBRLCBGXSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-43-35(42)39-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)38-30-15-9-8-10-25(30)18-19-29-21-36-28(22-44-29)23-45-34(41)37-20-24-16-17-24/h2-15,24,28-29,31-32,36H,16-23H2,1H3,(H,37,41)(H,38,40)(H,39,42)/t28-,29+,32-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate?

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate has a molecular weight of 614.74 g/mol, XLogP of 4.61, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 86578335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).