(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide

C25H40N4O7 — CID 164619681

IUPAC(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H40N4O7/c1-16(2)12-17(22(32)25(3)15-36-25)27-23(33)18-14-35-11-6-4-5-9-20(30)26-13-21(31)29-10-7-8-19(29)24(34)28-18/h16-19H,4-15H2,1-3H3,(H,26,30)(H,27,33)(H,28,34)/t17-,18-,19-,25+/m0/s1
InChIKeyJUDXKNZMKCCTSY-WSZYKNRRSA-N
MW508.62 g/mol
LogP0.06
Rot. Bonds6

About (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide

(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide (PubChem CID 164619681) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide.

Molecular Properties

Compound Name(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide
PubChem CID164619681
Molecular FormulaC25H40N4O7
Molecular Weight508.62 g/mol
Exact Mass508.29
IUPAC Name(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H40N4O7/c1-16(2)12-17(22(32)25(3)15-36-25)27-23(33)18-14-35-11-6-4-5-9-20(30)26-13-21(31)29-10-7-8-19(29)24(34)28-18/h16-19H,4-15H2,1-3H3,(H,26,30)(H,27,33)(H,28,34)/t17-,18-,19-,25+/m0/s1
InChIKeyJUDXKNZMKCCTSY-WSZYKNRRSA-N
XLogP0.06
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide?
The IUPAC name of (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide (CID 164619681) is (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide.
What is the SMILES notation for (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide?
The canonical SMILES for (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide?
The InChIKey is JUDXKNZMKCCTSY-WSZYKNRRSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-16(2)12-17(22(32)25(3)15-36-25)27-23(33)18-14-35-11-6-4-5-9-20(30)26-13-21(31)29-10-7-8-19(29)24(34)28-18/h16-19H,4-15H2,1-3H3,(H,26,30)(H,27,33)(H,28,34)/t17-,18-,19-,25+/m0/s1.
What are the key properties of (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide?
(13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,15-trioxo-11-oxa-1,4,14-triazabicyclo[14.3.0]nonadecane-13-carboxamide is sourced from PubChem (CID 164619681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).