(2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid

C37H60N8O9 — CID 164954608

About (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid

(2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (PubChem CID 164954608) has the molecular formula C37H60N8O9 and a molecular weight of 760.93 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid
• PubChem CID: 164954608
• Molecular Formula: C37H60N8O9
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.45
• IUPAC Name: (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-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]1CC(=O)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C37H60N8O9/c1-22(2)18-24(37(53)54)20-31(47)29(19-23-11-13-25(46)14-12-23)44-36(52)30-21-32(48)41-17-7-8-26(40)33(49)42-27(9-3-5-15-38)34(50)43-28(35(51)45-30)10-4-6-16-39/h11-14,22,24,26-30,46H,3-10,15-21,38-40H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)(H,44,52)(H,45,51)(H,53,54)/t24-,26+,27+,28+,29+,30+/m1/s1
• InChIKey: AZTREZJEERQVAE-MFHFOAAOSA-N
• XLogP: -0.53
• TPSA: 298.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	-0.53
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-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid (CID 164954608) is (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-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]1CC(=O)NCCC[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-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

The InChIKey is AZTREZJEERQVAE-MFHFOAAOSA-N. The full InChI is InChI=1S/C37H60N8O9/c1-22(2)18-24(37(53)54)20-31(47)29(19-23-11-13-25(46)14-12-23)44-36(52)30-21-32(48)41-17-7-8-26(40)33(49)42-27(9-3-5-15-38)34(50)43-28(35(51)45-30)10-4-6-16-39/h11-14,22,24,26-30,46H,3-10,15-21,38-40H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)(H,44,52)(H,45,51)(H,53,54)/t24-,26+,27+,28+,29+,30+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid?

(2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid has a molecular weight of 760.93 g/mol, XLogP of -0.53, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S,8S,15S)-15-amino-2,5-bis(4-aminobutyl)-3,6,10,16-tetraoxo-1,4,7,11-tetrazacyclohexadecane-8-carbonyl]amino]-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoic acid is sourced from PubChem (CID 164954608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).