(2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C33H52N8O8 — CID 167088103

About (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088103) has the molecular formula C33H52N8O8 and a molecular weight of 688.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088103
• Molecular Formula: C33H52N8O8
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C33H52N8O8/c1-19(2)17-27(33(48)49)41-32(47)26(18-20-10-12-21(42)13-11-20)40-30(45)23-8-4-3-7-22(36)28(43)37-25(14-16-35)31(46)39-24(29(44)38-23)9-5-6-15-34/h3-4,10-13,19,22-27,42H,5-9,14-18,34-36H2,1-2H3,(H,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,47)(H,48,49)/b4-3+/t22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: PTHMSKARSOGYKE-LJKGXDSPSA-N
• XLogP: -1.36
• TPSA: 281.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167088103) is (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is PTHMSKARSOGYKE-LJKGXDSPSA-N. The full InChI is InChI=1S/C33H52N8O8/c1-19(2)17-27(33(48)49)41-32(47)26(18-20-10-12-21(42)13-11-20)40-30(45)23-8-4-3-7-22(36)28(43)37-25(14-16-35)31(46)39-24(29(44)38-23)9-5-6-15-34/h3-4,10-13,19,22-27,42H,5-9,14-18,34-36H2,1-2H3,(H,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,47)(H,48,49)/b4-3+/t22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 688.83 g/mol, XLogP of -1.36, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-5-(4-aminobutyl)-2-(2-aminoethyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).