methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate

C31H42N6O7 — CID 46879311

About methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate

methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate (PubChem CID 46879311) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate
• PubChem CID: 46879311
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NNC(=O)OC)C(C)C
• InChI: InChI=1S/C31H42N6O7/c1-6-19(4)26(35-27(39)22-14-12-21(13-15-22)20-10-8-7-9-11-20)30(42)34-25(18(2)3)29(41)33-23(16-17-24(32)38)28(40)36-37-31(43)44-5/h7-15,18-19,23,25-26H,6,16-17H2,1-5H3,(H2,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)(H,37,43)/t19-,23-,25+,26-/m0/s1
• InChIKey: JTIVHCSEPDMATQ-GLGDSCIHSA-N
• XLogP: 1.78
• TPSA: 197.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate?

The IUPAC name of methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate (CID 46879311) is methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate.

What is the SMILES notation for methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate?

The canonical SMILES for methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate is CC[C@H](C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NNC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate?

The InChIKey is JTIVHCSEPDMATQ-GLGDSCIHSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-6-19(4)26(35-27(39)22-14-12-21(13-15-22)20-10-8-7-9-11-20)30(42)34-25(18(2)3)29(41)33-23(16-17-24(32)38)28(40)36-37-31(43)44-5/h7-15,18-19,23,25-26H,6,16-17H2,1-5H3,(H2,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)(H,37,43)/t19-,23-,25+,26-/m0/s1.

What are the key properties of methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate?

methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate has a molecular weight of 610.71 g/mol, XLogP of 1.78, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(2S)-5-amino-2-[[(2R)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(4-phenylbenzoyl)amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]carbamate is sourced from PubChem (CID 46879311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).