[(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate

C42H46N6O5 — CID 66833713

About [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate

[(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate (PubChem CID 66833713) has the molecular formula C42H46N6O5 and a molecular weight of 714.87 g/mol. Its IUPAC name is [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate
• PubChem CID: 66833713
• Molecular Formula: C42H46N6O5
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.35
• IUPAC Name: [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@](OC(N)=O)(c4ccccc4)C(C)(C)C)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C42H46N6O5/c1-41(2,3)42(53-40(43)52,30-15-10-7-11-16-30)39(51)45-31-20-18-27(19-21-31)34-26-29-25-32(22-23-33(29)46-34)44-37(49)35-17-12-24-48(35)38(50)36(47(4)5)28-13-8-6-9-14-28/h6-11,13-16,18-23,25-26,35-36,46H,12,17,24H2,1-5H3,(H2,43,52)(H,44,49)(H,45,51)/t35-,36-,42+/m1/s1
• InChIKey: RVDFSNYBJFPMHA-VTOBKAPTSA-N
• XLogP: 7.04
• TPSA: 149.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate (CID 66833713) is [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate.

What is the SMILES notation for [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate?

The canonical SMILES for [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate is CN(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@](OC(N)=O)(c4ccccc4)C(C)(C)C)cc3)cc2c1)c1ccccc1.

What is the InChIKey of [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate?

The InChIKey is RVDFSNYBJFPMHA-VTOBKAPTSA-N. The full InChI is InChI=1S/C42H46N6O5/c1-41(2,3)42(53-40(43)52,30-15-10-7-11-16-30)39(51)45-31-20-18-27(19-21-31)34-26-29-25-32(22-23-33(29)46-34)44-37(49)35-17-12-24-48(35)38(50)36(47(4)5)28-13-8-6-9-14-28/h6-11,13-16,18-23,25-26,35-36,46H,12,17,24H2,1-5H3,(H2,43,52)(H,44,49)(H,45,51)/t35-,36-,42+/m1/s1.

What are the key properties of [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate?

[(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate has a molecular weight of 714.87 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate is sourced from PubChem (CID 66833713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).