(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid

C30H41N3O7 — CID 95370557

About (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 95370557) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 95370557
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H41N3O7/c1-6-7-13-24(28(36)37)32-26(34)20(2)31-27(35)25(33-29(38)40-30(3,4)5)18-21-14-16-23(17-15-21)39-19-22-11-9-8-10-12-22/h8-12,14-17,20,24-25H,6-7,13,18-19H2,1-5H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)/t20-,24+,25-/m1/s1
• InChIKey: IWRKIHCCVLZYGK-DCEDVJGZSA-N
• XLogP: 3.97
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid (CID 95370557) is (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is IWRKIHCCVLZYGK-DCEDVJGZSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-6-7-13-24(28(36)37)32-26(34)20(2)31-27(35)25(33-29(38)40-30(3,4)5)18-21-14-16-23(17-15-21)39-19-22-11-9-8-10-12-22/h8-12,14-17,20,24-25H,6-7,13,18-19H2,1-5H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)/t20-,24+,25-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 555.67 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 95370557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).