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

C32H49N7O9 — CID 129274056

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

2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 129274056) has the molecular formula C32H49N7O9 and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 129274056
• Molecular Formula: C32H49N7O9
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.36
• IUPAC Name: 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)CCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN)NC1=O
• InChI: InChI=1S/C32H49N7O9/c1-19(2)8-13-26(41)34-15-4-3-6-23-30(46)37-22(7-5-14-33)29(45)35-18-27(42)36-25(17-28(43)44)32(48)39-24(31(47)38-23)16-20-9-11-21(40)12-10-20/h9-12,19,22-25,40H,3-8,13-18,33H2,1-2H3,(H,34,41)(H,35,45)(H,36,42)(H,37,46)(H,38,47)(H,39,48)(H,43,44)/t22-,23?,24+,25-/m0/s1
• InChIKey: NXOHKIPHAZDFBB-CFVHAXQYSA-N
• XLogP: -1.06
• TPSA: 258.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 129274056) is 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)CCC(=O)NCCCCC1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN)NC1=O.

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

The InChIKey is NXOHKIPHAZDFBB-CFVHAXQYSA-N. The full InChI is InChI=1S/C32H49N7O9/c1-19(2)8-13-26(41)34-15-4-3-6-23-30(46)37-22(7-5-14-33)29(45)35-18-27(42)36-25(17-28(43)44)32(48)39-24(31(47)38-23)16-20-9-11-21(40)12-10-20/h9-12,19,22-25,40H,3-8,13-18,33H2,1-2H3,(H,34,41)(H,35,45)(H,36,42)(H,37,46)(H,38,47)(H,39,48)(H,43,44)/t22-,23?,24+,25-/m0/s1.

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

2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 675.78 g/mol, XLogP of -1.06, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-11-(3-aminopropyl)-5-[(4-hydroxyphenyl)methyl]-8-[4-(4-methylpentanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 129274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).