(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide

C32H45N3O8 — CID 158795396

IUPAC(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCOc2ccccc2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)C1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H45N3O8/c1-20(2)16-24(28(37)32(4)19-43-32)34-29(38)22-17-26(36)25-11-9-13-35(25)31(40)21(3)33-30(39)23-10-5-6-12-27(23)42-15-8-7-14-41-18-22/h5-6,10,12,20-22,24-25H,7-9,11,13-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,22-,24-,25-,32+/m0/s1
InChIKeyVTSMANGXCLFENQ-IZAIKTMVSA-N
MW599.73 g/mol
LogP2.45
Rot. Bonds6

About (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide

(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide (PubChem CID 158795396) has the molecular formula C32H45N3O8 and a molecular weight of 599.73 g/mol. Its IUPAC name is (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide.

Molecular Properties

Compound Name(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide
PubChem CID158795396
Molecular FormulaC32H45N3O8
Molecular Weight599.73 g/mol
Exact Mass599.32
IUPAC Name(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1COCCCCOc2ccccc2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)C1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H45N3O8/c1-20(2)16-24(28(37)32(4)19-43-32)34-29(38)22-17-26(36)25-11-9-13-35(25)31(40)21(3)33-30(39)23-10-5-6-12-27(23)42-15-8-7-14-41-18-22/h5-6,10,12,20-22,24-25H,7-9,11,13-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,22-,24-,25-,32+/m0/s1
InChIKeyVTSMANGXCLFENQ-IZAIKTMVSA-N
XLogP2.45
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide?
The IUPAC name of (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide (CID 158795396) is (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide.
What is the SMILES notation for (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide?
The canonical SMILES for (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1COCCCCOc2ccccc2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)C1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide?
The InChIKey is VTSMANGXCLFENQ-IZAIKTMVSA-N. The full InChI is InChI=1S/C32H45N3O8/c1-20(2)16-24(28(37)32(4)19-43-32)34-29(38)22-17-26(36)25-11-9-13-35(25)31(40)21(3)33-30(39)23-10-5-6-12-27(23)42-15-8-7-14-41-18-22/h5-6,10,12,20-22,24-25H,7-9,11,13-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,22-,24-,25-,32+/m0/s1.
What are the key properties of (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide?
(4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,13S)-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-2,5,11-trioxo-15,20-dioxa-3,6-diazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-13-carboxamide is sourced from PubChem (CID 158795396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).