methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H40N4O7 — CID 10875140

About methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10875140) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10875140
• Molecular Formula: C27H40N4O7
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.29
• IUPAC Name: methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N4O7/c1-17(2)15-19(22(32)28-16-20(25(35)37-6)30-26(36)38-27(3,4)5)29-23(33)21-13-10-14-31(21)24(34)18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3,(H,28,32)(H,29,33)(H,30,36)/t19-,20-,21-/m0/s1
• InChIKey: VMJFPQDLVKHXEX-ACRUOGEOSA-N
• XLogP: 2.00
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10875140) is methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is VMJFPQDLVKHXEX-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-17(2)15-19(22(32)28-16-20(25(35)37-6)30-26(36)38-27(3,4)5)29-23(33)21-13-10-14-31(21)24(34)18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3,(H,28,32)(H,29,33)(H,30,36)/t19-,20-,21-/m0/s1.

What are the key properties of methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 532.64 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10875140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).