N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

C28H42N6O7S — CID 143460387

About N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide

N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 143460387) has the molecular formula C28H42N6O7S and a molecular weight of 606.75 g/mol. Its IUPAC name is N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
• PubChem CID: 143460387
• Molecular Formula: C28H42N6O7S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.28
• IUPAC Name: N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
• SMILES: CCC(NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(C)C)NC(=O)C1=NOC(CN2CCOCC2)C1)C(=O)C1(C)CO1
• InChI: InChI=1S/C28H42N6O7S/c1-5-20(24(35)28(4)15-40-28)30-26(37)22(11-18-14-42-16-29-18)32-25(36)21(10-17(2)3)31-27(38)23-12-19(41-33-23)13-34-6-8-39-9-7-34/h14,16-17,19-22H,5-13,15H2,1-4H3,(H,30,37)(H,31,38)(H,32,36)/t19?,20?,21?,22-,28?/m0/s1
• InChIKey: WSOJTQAECDDPNM-MENVUMQLSA-N
• XLogP: 0.43
• TPSA: 163.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 143460387) is N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is CCC(NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(C)C)NC(=O)C1=NOC(CN2CCOCC2)C1)C(=O)C1(C)CO1.

What is the InChIKey of N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

The InChIKey is WSOJTQAECDDPNM-MENVUMQLSA-N. The full InChI is InChI=1S/C28H42N6O7S/c1-5-20(24(35)28(4)15-40-28)30-26(37)22(11-18-14-42-16-29-18)32-25(36)21(10-17(2)3)31-27(38)23-12-19(41-33-23)13-34-6-8-39-9-7-34/h14,16-17,19-22H,5-13,15H2,1-4H3,(H,30,37)(H,31,38)(H,32,36)/t19?,20?,21?,22-,28?/m0/s1.

What are the key properties of N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide?

N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 606.75 g/mol, XLogP of 0.43, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[[(2S)-1-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143460387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).