[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C46H49N7O8 — CID 138592241

About [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 138592241) has the molecular formula C46H49N7O8 and a molecular weight of 827.94 g/mol. Its IUPAC name is [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 138592241
• Molecular Formula: C46H49N7O8
• Molecular Weight: 827.94 g/mol
• Exact Mass: 827.36
• IUPAC Name: [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C46H49N7O8/c1-46(2,3)61-45(60)51-39(30-14-8-5-9-15-30)43(57)53-25-11-17-37(53)41(55)48-33-22-23-34-31(26-33)27-35(49-34)28-18-20-32(21-19-28)47-40(54)36-16-10-24-52(36)42(56)38(50-44(58)59)29-12-6-4-7-13-29/h4-9,12-15,18-23,26-27,36-39,49-50H,10-11,16-17,24-25H2,1-3H3,(H,47,54)(H,48,55)(H,51,60)(H,58,59)/t36-,37-,38?,39?/m0/s1
• InChIKey: ASRMPBPTLKBGQY-IVLRXYIMSA-N
• XLogP: 6.97
• TPSA: 202.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.94
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 138592241) is [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3)cc2c1)c1ccccc1.

What is the InChIKey of [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is ASRMPBPTLKBGQY-IVLRXYIMSA-N. The full InChI is InChI=1S/C46H49N7O8/c1-46(2,3)61-45(60)51-39(30-14-8-5-9-15-30)43(57)53-25-11-17-37(53)41(55)48-33-22-23-34-31(26-33)27-35(49-34)28-18-20-32(21-19-28)47-40(54)36-16-10-24-52(36)42(56)38(50-44(58)59)29-12-6-4-7-13-29/h4-9,12-15,18-23,26-27,36-39,49-50H,10-11,16-17,24-25H2,1-3H3,(H,47,54)(H,48,55)(H,51,60)(H,58,59)/t36-,37-,38?,39?/m0/s1.

What are the key properties of [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 827.94 g/mol, XLogP of 6.97, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 138592241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).