2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid

C25H40N6O9 — CID 10144539

IUPAC2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C25H40N6O9/c1-11(2)9-15-21(36)28-16(10-18(33)34)22(37)30-19(14(5)32)24(39)26-12(3)20(35)27-13(4)25(40)31-8-6-7-17(31)23(38)29-15/h11-17,19,32H,6-10H2,1-5H3,(H,26,39)(H,27,35)(H,28,36)(H,29,38)(H,30,37)(H,33,34)/t12-,13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyOCVAMZHVXPGJHM-IOBMDTMUSA-N
MW568.63 g/mol
LogP-2.64
Rot. Bonds5

About 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid

2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid (PubChem CID 10144539) has the molecular formula C25H40N6O9 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
PubChem CID10144539
Molecular FormulaC25H40N6O9
Molecular Weight568.63 g/mol
Exact Mass568.29
IUPAC Name2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C25H40N6O9/c1-11(2)9-15-21(36)28-16(10-18(33)34)22(37)30-19(14(5)32)24(39)26-12(3)20(35)27-13(4)25(40)31-8-6-7-17(31)23(38)29-15/h11-17,19,32H,6-10H2,1-5H3,(H,26,39)(H,27,35)(H,28,36)(H,29,38)(H,30,37)(H,33,34)/t12-,13-,14+,15-,16-,17+,19-/m0/s1
InChIKeyOCVAMZHVXPGJHM-IOBMDTMUSA-N
XLogP-2.64
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 5-2.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid (CID 10144539) is 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid?
The InChIKey is OCVAMZHVXPGJHM-IOBMDTMUSA-N. The full InChI is InChI=1S/C25H40N6O9/c1-11(2)9-15-21(36)28-16(10-18(33)34)22(37)30-19(14(5)32)24(39)26-12(3)20(35)27-13(4)25(40)31-8-6-7-17(31)23(38)29-15/h11-17,19,32H,6-10H2,1-5H3,(H,26,39)(H,27,35)(H,28,36)(H,29,38)(H,30,37)(H,33,34)/t12-,13-,14+,15-,16-,17+,19-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid?
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid has a molecular weight of 568.63 g/mol, XLogP of -2.64, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid is sourced from PubChem (CID 10144539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).