N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C27H36N4O7 — CID 25125724

IUPACN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C27H36N4O7/c1-16(2)11-19(23(32)27(4)15-37-27)28-24(33)20(13-18-9-7-6-8-10-18)29-26(35)22(14-36-5)30-25(34)21-12-17(3)38-31-21/h6-10,12,16,19-20,22H,11,13-15H2,1-5H3,(H,28,33)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1
InChIKeyVESMKZWKZOEYEL-NIXUUHDVSA-N
MW528.61 g/mol
LogP1.34
Rot. Bonds14

About N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 25125724) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID25125724
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC NameN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C27H36N4O7/c1-16(2)11-19(23(32)27(4)15-37-27)28-24(33)20(13-18-9-7-6-8-10-18)29-26(35)22(14-36-5)30-25(34)21-12-17(3)38-31-21/h6-10,12,16,19-20,22H,11,13-15H2,1-5H3,(H,28,33)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1
InChIKeyVESMKZWKZOEYEL-NIXUUHDVSA-N
XLogP1.34
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

Rupintrivir
CID 6440352
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
ethyl (4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5483090
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
N-(oxolan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
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5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
CID 3236843

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 25125724) is N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is COC[C@H](NC(=O)c1cc(C)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 N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is VESMKZWKZOEYEL-NIXUUHDVSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-16(2)11-19(23(32)27(4)15-37-27)28-24(33)20(13-18-9-7-6-8-10-18)29-26(35)22(14-36-5)30-25(34)21-12-17(3)38-31-21/h6-10,12,16,19-20,22H,11,13-15H2,1-5H3,(H,28,33)(H,29,35)(H,30,34)/t19-,20-,22-,27+/m0/s1.
What are the key properties of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 1.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25125724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).