(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

C29H37N7O2 — CID 71551445

About (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 71551445) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 71551445
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
• SMILES: NCCCCc1ccc(CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C29H37N7O2/c30-13-4-3-5-20-8-10-21(11-9-20)12-14-33-29(38)27(16-23-18-32-19-35-23)36-28(37)25(31)15-22-17-34-26-7-2-1-6-24(22)26/h1-2,6-11,17-19,25,27,34H,3-5,12-16,30-31H2,(H,32,35)(H,33,38)(H,36,37)/t25-,27-/m0/s1
• InChIKey: CJFVJXLUNUHCLX-BDYUSTAISA-N
• XLogP: 2.13
• TPSA: 154.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 71551445) is (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is NCCCCc1ccc(CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is CJFVJXLUNUHCLX-BDYUSTAISA-N. The full InChI is InChI=1S/C29H37N7O2/c30-13-4-3-5-20-8-10-21(11-9-20)12-14-33-29(38)27(16-23-18-32-19-35-23)36-28(37)25(31)15-22-17-34-26-7-2-1-6-24(22)26/h1-2,6-11,17-19,25,27,34H,3-5,12-16,30-31H2,(H,32,35)(H,33,38)(H,36,37)/t25-,27-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 515.66 g/mol, XLogP of 2.13, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 71551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).