4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C26H32N6O3 — CID 167920881

About 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 167920881) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 167920881
• Molecular Formula: C26H32N6O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.25
• IUPAC Name: 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NCCN2CCCC2)cc1
• InChI: InChI=1S/C26H32N6O3/c27-16-24(33)31-23(15-19-17-29-22-6-2-1-5-21(19)22)26(35)30-20-9-7-18(8-10-20)25(34)28-11-14-32-12-3-4-13-32/h1-2,5-10,17,23,29H,3-4,11-16,27H2,(H,28,34)(H,30,35)(H,31,33)/t23-/m0/s1
• InChIKey: IQVLIXWBROIABZ-QHCPKHFHSA-N
• XLogP: 1.62
• TPSA: 132.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 167920881) is 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NCCN2CCCC2)cc1.

What is the InChIKey of 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is IQVLIXWBROIABZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N6O3/c27-16-24(33)31-23(15-19-17-29-22-6-2-1-5-21(19)22)26(35)30-20-9-7-18(8-10-20)25(34)28-11-14-32-12-3-4-13-32/h1-2,5-10,17,23,29H,3-4,11-16,27H2,(H,28,34)(H,30,35)(H,31,33)/t23-/m0/s1.

What are the key properties of 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 167920881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).