(2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid

C36H58N8O9 — CID 165104095

About (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid

(2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 165104095) has the molecular formula C36H58N8O9 and a molecular weight of 746.91 g/mol. Its IUPAC name is (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 165104095
• Molecular Formula: C36H58N8O9
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.43
• IUPAC Name: (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C36H58N8O9/c1-21(2)17-23(36(52)53)19-30(46)29(18-22-9-11-24(45)12-10-22)44-35(51)28-13-14-31(47)40-20-25(39)32(48)41-26(7-3-5-15-37)33(49)42-27(34(50)43-28)8-4-6-16-38/h9-12,21,23,25-29,45H,3-8,13-20,37-39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,52,53)/t23-,25+,26+,27+,28+,29+/m1/s1
• InChIKey: YVNUPTGZDYZBKK-XCCHUSBTSA-N
• XLogP: -0.92
• TPSA: 298.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (CID 165104095) is (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)NC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The InChIKey is YVNUPTGZDYZBKK-XCCHUSBTSA-N. The full InChI is InChI=1S/C36H58N8O9/c1-21(2)17-23(36(52)53)19-30(46)29(18-22-9-11-24(45)12-10-22)44-35(51)28-13-14-31(47)40-20-25(39)32(48)41-26(7-3-5-15-37)33(49)42-27(34(50)43-28)8-4-6-16-38/h9-12,21,23,25-29,45H,3-8,13-20,37-39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,52,53)/t23-,25+,26+,27+,28+,29+/m1/s1.

What are the key properties of (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

(2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 746.91 g/mol, XLogP of -0.92, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(3S,6S,9S,15S)-9-amino-3,6-bis(4-aminobutyl)-2,5,8,12-tetraoxo-1,4,7,11-tetrazacyclopentadecane-15-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 165104095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).