(2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide

C27H35N7O2S — CID 71551710

About (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide

(2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide (PubChem CID 71551710) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 71551710
• Molecular Formula: C27H35N7O2S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.26
• IUPAC Name: (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide
• SMILES: NCCCCc1ccc(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)s1
• InChI: InChI=1S/C27H35N7O2S/c28-11-4-3-5-20-8-9-21(37-20)10-12-31-27(36)25(13-18-15-32-24-7-2-1-6-22(18)24)34-26(35)23(29)14-19-16-30-17-33-19/h1-2,6-9,15-17,23,25,32H,3-5,10-14,28-29H2,(H,30,33)(H,31,36)(H,34,35)/t23-,25-/m0/s1
• InChIKey: XTVFCCDFEPNNDL-ZCYQVOJMSA-N
• XLogP: 2.19
• TPSA: 154.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide (CID 71551710) is (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide.

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

The canonical SMILES for (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide is NCCCCc1ccc(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)s1.

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

The InChIKey is XTVFCCDFEPNNDL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H35N7O2S/c28-11-4-3-5-20-8-9-21(37-20)10-12-31-27(36)25(13-18-15-32-24-7-2-1-6-22(18)24)34-26(35)23(29)14-19-16-30-17-33-19/h1-2,6-9,15-17,23,25,32H,3-5,10-14,28-29H2,(H,30,33)(H,31,36)(H,34,35)/t23-,25-/m0/s1.

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

(2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 521.69 g/mol, XLogP of 2.19, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 71551710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).