(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

C27H40N4O7 — CID 175914446

About (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 175914446) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 175914446
• Molecular Formula: C27H40N4O7
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H40N4O7/c1-17(2)14-20(25(35)36)29-22(32)16-28-23(33)21-12-9-13-31(21)24(34)19(15-18-10-7-6-8-11-18)30-26(37)38-27(3,4)5/h6-8,10-11,17,19-21H,9,12-16H2,1-5H3,(H,28,33)(H,29,32)(H,30,37)(H,35,36)/t19-,20-,21+/m1/s1
• InChIKey: MRRXLQBEDZNTSW-NJYVYQBISA-N
• XLogP: 1.85
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (CID 175914446) is (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is MRRXLQBEDZNTSW-NJYVYQBISA-N. The full InChI is InChI=1S/C27H40N4O7/c1-17(2)14-20(25(35)36)29-22(32)16-28-23(33)21-12-9-13-31(21)24(34)19(15-18-10-7-6-8-11-18)30-26(37)38-27(3,4)5/h6-8,10-11,17,19-21H,9,12-16H2,1-5H3,(H,28,33)(H,29,32)(H,30,37)(H,35,36)/t19-,20-,21+/m1/s1.

What are the key properties of (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?

(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 532.64 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 175914446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).