N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C26H33N3O7S — CID 90076632

About N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 90076632) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 90076632
• Molecular Formula: C26H33N3O7S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C26H33N3O7S/c1-16-27-12-22(37-16)25(33)29-20(14-35-4)24(32)28-19(13-34-3)21(30)11-18(23(31)26(2)15-36-26)10-17-8-6-5-7-9-17/h5-9,12,18-20H,10-11,13-15H2,1-4H3,(H,28,32)(H,29,33)/t18-,19+,20+,26-/m1/s1
• InChIKey: JKBVLAVGZWDSGH-WWMMDOJLSA-N
• XLogP: 1.50
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 90076632) is N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is JKBVLAVGZWDSGH-WWMMDOJLSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-16-27-12-22(37-16)25(33)29-20(14-35-4)24(32)28-19(13-34-3)21(30)11-18(23(31)26(2)15-36-26)10-17-8-6-5-7-9-17/h5-9,12,18-20H,10-11,13-15H2,1-4H3,(H,28,32)(H,29,33)/t18-,19+,20+,26-/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 1.50, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,5R)-5-benzyl-1-methoxy-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90076632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).