2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C34H53N9O9 — CID 163476548

About 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 163476548) has the molecular formula C34H53N9O9 and a molecular weight of 731.85 g/mol. Its IUPAC name is 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 163476548
• Molecular Formula: C34H53N9O9
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.40
• IUPAC Name: 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)CCCC(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C34H53N9O9/c1-20(2)7-5-10-27(45)37-15-4-3-8-24-32(51)42-25(17-21-11-13-22(44)14-12-21)33(52)43-26(18-29(47)48)30(49)39-19-28(46)40-23(31(50)41-24)9-6-16-38-34(35)36/h11-14,20,23-26,44H,3-10,15-19H2,1-2H3,(H,37,45)(H,39,49)(H,40,46)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H4,35,36,38)/t23-,24-,25+,26-/m1/s1
• InChIKey: CAXGGFBINSBSJC-FXSWLTOZSA-N
• XLogP: -1.36
• TPSA: 296.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 163476548) is 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)CCCC(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is CAXGGFBINSBSJC-FXSWLTOZSA-N. The full InChI is InChI=1S/C34H53N9O9/c1-20(2)7-5-10-27(45)37-15-4-3-8-24-32(51)42-25(17-21-11-13-22(44)14-12-21)33(52)43-26(18-29(47)48)30(49)39-19-28(46)40-23(31(50)41-24)9-6-16-38-34(35)36/h11-14,20,23-26,44H,3-10,15-19H2,1-2H3,(H,37,45)(H,39,49)(H,40,46)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H4,35,36,38)/t23-,24-,25+,26-/m1/s1.

What are the key properties of 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 731.85 g/mol, XLogP of -1.36, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 163476548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).