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

C34H54N8O8 — CID 167088058

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

(2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 167088058) has the molecular formula C34H54N8O8 and a molecular weight of 702.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088058
• Molecular Formula: C34H54N8O8
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)c1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C34H54N8O8/c1-20(2)19-27(34(49)50)41-33(48)28(21-13-15-22(43)16-14-21)42-32(47)26-10-4-3-9-23(37)29(44)38-24(11-5-7-17-35)30(45)39-25(31(46)40-26)12-6-8-18-36/h3-4,13-16,20,23-28,43H,5-12,17-19,35-37H2,1-2H3,(H,38,44)(H,39,45)(H,40,46)(H,41,48)(H,42,47)(H,49,50)/b4-3+/t23-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: UBYBPWRLRJHITD-BRLFBJCGSA-N
• XLogP: -0.45
• TPSA: 281.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	-0.45
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-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid (CID 167088058) is (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C/C=C/C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)c1ccc(O)cc1)C(=O)O.

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

The InChIKey is UBYBPWRLRJHITD-BRLFBJCGSA-N. The full InChI is InChI=1S/C34H54N8O8/c1-20(2)19-27(34(49)50)41-33(48)28(21-13-15-22(43)16-14-21)42-32(47)26-10-4-3-9-23(37)29(44)38-24(11-5-7-17-35)30(45)39-25(31(46)40-26)12-6-8-18-36/h3-4,13-16,20,23-28,43H,5-12,17-19,35-37H2,1-2H3,(H,38,44)(H,39,45)(H,40,46)(H,41,48)(H,42,47)(H,49,50)/b4-3+/t23-,24-,25-,26-,27-,28-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S,5S,8S,10E,13S)-13-amino-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 702.85 g/mol, XLogP of -0.45, 16 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-2,5-bis(4-aminobutyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).