1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C33H48N4O8 — CID 70938584

About 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 70938584) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 70938584
• Molecular Formula: C33H48N4O8
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.35
• IUPAC Name: 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: CCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)NC1(C(=O)O)CC1
• InChI: InChI=1S/C33H48N4O8/c1-5-6-7-8-9-10-15-25(34-30(42)45-32(2,3)4)28(39)37-21-24(18-26(37)27(38)35-33(16-17-33)29(40)41)44-31(43)36-19-22-13-11-12-14-23(22)20-36/h11-14,24-26H,5-10,15-21H2,1-4H3,(H,34,42)(H,35,38)(H,40,41)/t24-,25+,26+/m1/s1
• InChIKey: IEJSVLHVNHPAIY-ZNZIZOMTSA-N
• XLogP: 4.49
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 70938584) is 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)NC1(C(=O)O)CC1.

What is the InChIKey of 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is IEJSVLHVNHPAIY-ZNZIZOMTSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-5-6-7-8-9-10-15-25(34-30(42)45-32(2,3)4)28(39)37-21-24(18-26(37)27(38)35-33(16-17-33)29(40)41)44-31(43)36-19-22-13-11-12-14-23(22)20-36/h11-14,24-26H,5-10,15-21H2,1-4H3,(H,34,42)(H,35,38)(H,40,41)/t24-,25+,26+/m1/s1.

What are the key properties of 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 628.77 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70938584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).