(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid

C31H37N5O7 — CID 101231812

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid (PubChem CID 101231812) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 101231812
• Molecular Formula: C31H37N5O7
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.27
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
• SMILES: Cc1ccnc(-c2cc(C(=O)NCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)C(=O)O)ccn2)c1
• InChI: InChI=1S/C31H37N5O7/c1-19-11-14-32-24(16-19)25-18-21(12-15-33-25)27(38)34-13-5-6-23(29(40)41)35-28(39)26(36-30(42)43-31(2,3)4)17-20-7-9-22(37)10-8-20/h7-12,14-16,18,23,26,37H,5-6,13,17H2,1-4H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t23-,26-/m0/s1
• InChIKey: KCENKSCJMRACFR-OZXSUGGESA-N
• XLogP: 3.37
• TPSA: 179.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid (CID 101231812) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid is Cc1ccnc(-c2cc(C(=O)NCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)C(=O)O)ccn2)c1.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid?

The InChIKey is KCENKSCJMRACFR-OZXSUGGESA-N. The full InChI is InChI=1S/C31H37N5O7/c1-19-11-14-32-24(16-19)25-18-21(12-15-33-25)27(38)34-13-5-6-23(29(40)41)35-28(39)26(36-30(42)43-31(2,3)4)17-20-7-9-22(37)10-8-20/h7-12,14-16,18,23,26,37H,5-6,13,17H2,1-4H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t23-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid has a molecular weight of 591.67 g/mol, XLogP of 3.37, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 101231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).