(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C27H41ClN4O8 — CID 15940123

About (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 15940123) has the molecular formula C27H41ClN4O8 and a molecular weight of 585.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 15940123
• Molecular Formula: C27H41ClN4O8
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.26
• IUPAC Name: (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)CNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H41ClN4O8/c1-17(2)14-21(24(35)36)32-23(34)20(31-22(33)15-30-26(38)40-27(3,4)5)12-8-9-13-29-25(37)39-16-18-10-6-7-11-19(18)28/h6-7,10-11,17,20-21H,8-9,12-16H2,1-5H3,(H,29,37)(H,30,38)(H,31,33)(H,32,34)(H,35,36)/t20-,21-/m0/s1
• InChIKey: JQTNJGCXVIGGIV-SFTDATJTSA-N
• XLogP: 3.36
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 15940123) is (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1Cl)NC(=O)CNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is JQTNJGCXVIGGIV-SFTDATJTSA-N. The full InChI is InChI=1S/C27H41ClN4O8/c1-17(2)14-21(24(35)36)32-23(34)20(31-22(33)15-30-26(38)40-27(3,4)5)12-8-9-13-29-25(37)39-16-18-10-6-7-11-19(18)28/h6-7,10-11,17,20-21H,8-9,12-16H2,1-5H3,(H,29,37)(H,30,38)(H,31,33)(H,32,34)(H,35,36)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 585.10 g/mol, XLogP of 3.36, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 15940123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).