5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide

C32H42N6O6 — CID 42639126

IUPAC5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cn2ccnc2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H42N6O6/c1-20(2)13-24(28(39)32(5)18-43-32)34-30(41)26(15-22-9-7-6-8-10-22)36-29(40)25(14-21(3)4)35-31(42)27-16-23(44-37-27)17-38-12-11-33-19-38/h6-12,16,19-21,24-26H,13-15,17-18H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,32+/m0/s1
InChIKeyLPTZMEIYTUQFSV-PXSDZQOHSA-N
MW606.72 g/mol
LogP2.68
Rot. Bonds16

About 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide

5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 42639126) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID42639126
Molecular FormulaC32H42N6O6
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC Name5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cn2ccnc2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C32H42N6O6/c1-20(2)13-24(28(39)32(5)18-43-32)34-30(41)26(15-22-9-7-6-8-10-22)36-29(40)25(14-21(3)4)35-31(42)27-16-23(44-37-27)17-38-12-11-33-19-38/h6-12,16,19-21,24-26H,13-15,17-18H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,32+/m0/s1
InChIKeyLPTZMEIYTUQFSV-PXSDZQOHSA-N
XLogP2.68
TPSA160.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide (CID 42639126) is 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide is CC(C)C[C@H](NC(=O)c1cc(Cn2ccnc2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is LPTZMEIYTUQFSV-PXSDZQOHSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-20(2)13-24(28(39)32(5)18-43-32)34-30(41)26(15-22-9-7-6-8-10-22)36-29(40)25(14-21(3)4)35-31(42)27-16-23(44-37-27)17-38-12-11-33-19-38/h6-12,16,19-21,24-26H,13-15,17-18H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,32+/m0/s1.
What are the key properties of 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 2.68, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42639126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).