N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

C29H37N7O7 — CID 16718265

IUPACN-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOCC(NC(=O)c1cc(Cc2ncn[nH]2)on1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C29H37N7O7/c1-17(2)10-20(25(37)29(3)15-42-29)32-26(38)21(11-18-8-6-5-7-9-18)33-28(40)23(14-41-4)34-27(39)22-12-19(43-36-22)13-24-30-16-31-35-24/h5-9,12,16-17,20-21,23H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,30,31,35)
InChIKeyONFKKRBNWJCLPG-UHFFFAOYSA-N
MW595.66 g/mol
LogP0.74
Rot. Bonds16

About N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide

N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 16718265) has the molecular formula C29H37N7O7 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID16718265
Molecular FormulaC29H37N7O7
Molecular Weight595.66 g/mol
Exact Mass595.28
IUPAC NameN-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOCC(NC(=O)c1cc(Cc2ncn[nH]2)on1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
InChIInChI=1S/C29H37N7O7/c1-17(2)10-20(25(37)29(3)15-42-29)32-26(38)21(11-18-8-6-5-7-9-18)33-28(40)23(14-41-4)34-27(39)22-12-19(43-36-22)13-24-30-16-31-35-24/h5-9,12,16-17,20-21,23H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,30,31,35)
InChIKeyONFKKRBNWJCLPG-UHFFFAOYSA-N
XLogP0.74
TPSA193.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.66
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide (CID 16718265) is N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide is COCC(NC(=O)c1cc(Cc2ncn[nH]2)on1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.
What is the InChIKey of N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is ONFKKRBNWJCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O7/c1-17(2)10-20(25(37)29(3)15-42-29)32-26(38)21(11-18-8-6-5-7-9-18)33-28(40)23(14-41-4)34-27(39)22-12-19(43-36-22)13-24-30-16-31-35-24/h5-9,12,16-17,20-21,23H,10-11,13-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)(H,30,31,35).
What are the key properties of N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 0.74, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16718265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).