N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide

C30H36N4O10S — CID 90092397

About N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide

N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 90092397) has the molecular formula C30H36N4O10S and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 90092397
• Molecular Formula: C30H36N4O10S
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• SMILES: COC[C@H](NC(=O)[C@H](COC)N(Cc1oc(=O)oc1C)C(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C30H36N4O10S/c1-17-23(44-29(39)43-17)13-34(28(38)24-12-31-18(2)45-24)22(15-41-5)27(37)33-21(14-40-4)26(36)32-20(25(35)30(3)16-42-30)11-19-9-7-6-8-10-19/h6-10,12,20-22H,11,13-16H2,1-5H3,(H,32,36)(H,33,37)/t20-,21-,22-,30+/m0/s1
• InChIKey: BUFYNAVKTHJUEI-YNJMIAMQSA-N
• XLogP: 1.18
• TPSA: 182.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide (CID 90092397) is N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide is COC[C@H](NC(=O)[C@H](COC)N(Cc1oc(=O)oc1C)C(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is BUFYNAVKTHJUEI-YNJMIAMQSA-N. The full InChI is InChI=1S/C30H36N4O10S/c1-17-23(44-29(39)43-17)13-34(28(38)24-12-31-18(2)45-24)22(15-41-5)27(37)33-21(14-40-4)26(36)32-20(25(35)30(3)16-42-30)11-19-9-7-6-8-10-19/h6-10,12,20-22H,11,13-16H2,1-5H3,(H,32,36)(H,33,37)/t20-,21-,22-,30+/m0/s1.

What are the key properties of N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide?

N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 644.70 g/mol, XLogP of 1.18, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90092397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).