(2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C30H42N4O3 — CID 155132021

About (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 155132021) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 155132021
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: C=Cc1ccc2c(c1)c(C(C)=O)c(C)n2C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1
• InChI: InChI=1S/C30H42N4O3/c1-6-22-14-15-26-25(17-22)27(21(4)35)20(3)34(26)18-24-13-10-16-33(24)30(37)28(23-11-8-7-9-12-23)32-29(36)19(2)31-5/h6,14-15,17,19,23-24,28,31H,1,7-13,16,18H2,2-5H3,(H,32,36)/t19-,24-,28-/m0/s1
• InChIKey: RJYAMWNHGYQVOA-LLIYUYTPSA-N
• XLogP: 4.46
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 155132021) is (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is C=Cc1ccc2c(c1)c(C(C)=O)c(C)n2C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is RJYAMWNHGYQVOA-LLIYUYTPSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-6-22-14-15-26-25(17-22)27(21(4)35)20(3)34(26)18-24-13-10-16-33(24)30(37)28(23-11-8-7-9-12-23)32-29(36)19(2)31-5/h6,14-15,17,19,23-24,28,31H,1,7-13,16,18H2,2-5H3,(H,32,36)/t19-,24-,28-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 506.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[(3-acetyl-5-ethenyl-2-methylindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).