5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

C29H35N5O6S — CID 42639127

IUPAC5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C29H35N5O6S/c1-17(2)10-21(25(35)29(4)15-39-29)31-26(36)22(12-19-8-6-5-7-9-19)32-27(37)23(13-20-14-41-16-30-20)33-28(38)24-11-18(3)40-34-24/h5-9,11,14,16-17,21-23H,10,12-13,15H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-,23-,29+/m0/s1
InChIKeyBBEXVPABISVKND-FSDPBTBWSA-N
MW581.70 g/mol
LogP2.40
Rot. Bonds14

About 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 42639127) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID42639127
Molecular FormulaC29H35N5O6S
Molecular Weight581.70 g/mol
Exact Mass581.23
IUPAC Name5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C29H35N5O6S/c1-17(2)10-21(25(35)29(4)15-39-29)31-26(36)22(12-19-8-6-5-7-9-19)32-27(37)23(13-20-14-41-16-30-20)33-28(38)24-11-18(3)40-34-24/h5-9,11,14,16-17,21-23H,10,12-13,15H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-,23-,29+/m0/s1
InChIKeyBBEXVPABISVKND-FSDPBTBWSA-N
XLogP2.40
TPSA155.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 52.40
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-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide (CID 42639127) is 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.
What is the InChIKey of 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is BBEXVPABISVKND-FSDPBTBWSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-17(2)10-21(25(35)29(4)15-39-29)31-26(36)22(12-19-8-6-5-7-9-19)32-27(37)23(13-20-14-41-16-30-20)33-28(38)24-11-18(3)40-34-24/h5-9,11,14,16-17,21-23H,10,12-13,15H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t21-,22-,23-,29+/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 2.40, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-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-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42639127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).