3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

C38H68N4O8 — CID 162815765

IUPAC3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESCC[C@@H](C)C[C@H](C)CCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O1
InChIInChI=1S/C38H68N4O8/c1-10-26(8)21-27(9)14-12-11-13-15-28-22-33(43)39-30(18-23(2)3)35(46)41-32(20-25(6)7)37(48)42-31(19-24(4)5)36(47)40-29(38(49)50-28)16-17-34(44)45/h23-32H,10-22H2,1-9H3,(H,39,43)(H,40,47)(H,41,46)(H,42,48)(H,44,45)/t26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyRCQCIWWLTXGNOL-NEQRUPDPSA-N
MW708.98 g/mol
LogP5.27
Rot. Bonds18

About 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid

3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (PubChem CID 162815765) has the molecular formula C38H68N4O8 and a molecular weight of 708.98 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
PubChem CID162815765
Molecular FormulaC38H68N4O8
Molecular Weight708.98 g/mol
Exact Mass708.50
IUPAC Name3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
SMILESCC[C@@H](C)C[C@H](C)CCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O1
InChIInChI=1S/C38H68N4O8/c1-10-26(8)21-27(9)14-12-11-13-15-28-22-33(43)39-30(18-23(2)3)35(46)41-32(20-25(6)7)37(48)42-31(19-24(4)5)36(47)40-29(38(49)50-28)16-17-34(44)45/h23-32H,10-22H2,1-9H3,(H,39,43)(H,40,47)(H,41,46)(H,42,48)(H,44,45)/t26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKeyRCQCIWWLTXGNOL-NEQRUPDPSA-N
XLogP5.27
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.98
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid (CID 162815765) is 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is CC[C@@H](C)C[C@H](C)CCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O1.
What is the InChIKey of 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
The InChIKey is RCQCIWWLTXGNOL-NEQRUPDPSA-N. The full InChI is InChI=1S/C38H68N4O8/c1-10-26(8)21-27(9)14-12-11-13-15-28-22-33(43)39-30(18-23(2)3)35(46)41-32(20-25(6)7)37(48)42-31(19-24(4)5)36(47)40-29(38(49)50-28)16-17-34(44)45/h23-32H,10-22H2,1-9H3,(H,39,43)(H,40,47)(H,41,46)(H,42,48)(H,44,45)/t26-,27-,28-,29+,30+,31+,32+/m1/s1.
What are the key properties of 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid?
3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid has a molecular weight of 708.98 g/mol, XLogP of 5.27, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid is sourced from PubChem (CID 162815765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).