N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide

C32H43N5O3 — CID 53373863

About N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide (PubChem CID 53373863) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
• PubChem CID: 53373863
• Molecular Formula: C32H43N5O3
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.34
• IUPAC Name: N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cc2ccccc2[nH]1)C(C)(C)C
• InChI: InChI=1S/C32H43N5O3/c1-22(33-5)29(38)35-28(32(2,3)4)31(40)37-18-11-15-25(37)21-36(19-17-23-12-7-6-8-13-23)30(39)27-20-24-14-9-10-16-26(24)34-27/h6-10,12-14,16,20,22,25,28,33-34H,11,15,17-19,21H2,1-5H3,(H,35,38)/t22-,25-,28+/m0/s1
• InChIKey: UIGCVFOQYJMQAO-NAYZPBBASA-N
• XLogP: 3.98
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide?

The IUPAC name of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide (CID 53373863) is N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide?

The canonical SMILES for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1cc2ccccc2[nH]1)C(C)(C)C.

What is the InChIKey of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide?

The InChIKey is UIGCVFOQYJMQAO-NAYZPBBASA-N. The full InChI is InChI=1S/C32H43N5O3/c1-22(33-5)29(38)35-28(32(2,3)4)31(40)37-18-11-15-25(37)21-36(19-17-23-12-7-6-8-13-23)30(39)27-20-24-14-9-10-16-26(24)34-27/h6-10,12-14,16,20,22,25,28,33-34H,11,15,17-19,21H2,1-5H3,(H,35,38)/t22-,25-,28+/m0/s1.

What are the key properties of N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide?

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 53373863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).