2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid

C21H27N5O9 — CID 15432991

IUPAC2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C21H27N5O9/c1-3-10(2)17-21(32)23-13(18(22)29)6-7-35-15-5-4-11(26(33)34)8-12(15)19(30)24-14(9-16(27)28)20(31)25-17/h4-5,8,10,13-14,17H,3,6-7,9H2,1-2H3,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,27,28)/t10?,13-,14-,17-/m0/s1
InChIKeyPLLBRWYBSROCEI-RJFZOTLNSA-N
MW493.47 g/mol
LogP-0.55
Rot. Bonds6

About 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid

2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid (PubChem CID 15432991) has the molecular formula C21H27N5O9 and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid
PubChem CID15432991
Molecular FormulaC21H27N5O9
Molecular Weight493.47 g/mol
Exact Mass493.18
IUPAC Name2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid
SMILESCCC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C21H27N5O9/c1-3-10(2)17-21(32)23-13(18(22)29)6-7-35-15-5-4-11(26(33)34)8-12(15)19(30)24-14(9-16(27)28)20(31)25-17/h4-5,8,10,13-14,17H,3,6-7,9H2,1-2H3,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,27,28)/t10?,13-,14-,17-/m0/s1
InChIKeyPLLBRWYBSROCEI-RJFZOTLNSA-N
XLogP-0.55
TPSA220.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid?
The IUPAC name of 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid (CID 15432991) is 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid?
The canonical SMILES for 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid is CCC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid?
The InChIKey is PLLBRWYBSROCEI-RJFZOTLNSA-N. The full InChI is InChI=1S/C21H27N5O9/c1-3-10(2)17-21(32)23-13(18(22)29)6-7-35-15-5-4-11(26(33)34)8-12(15)19(30)24-14(9-16(27)28)20(31)25-17/h4-5,8,10,13-14,17H,3,6-7,9H2,1-2H3,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,27,28)/t10?,13-,14-,17-/m0/s1.
What are the key properties of 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid?
2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid has a molecular weight of 493.47 g/mol, XLogP of -0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid is sourced from PubChem (CID 15432991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).