[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate

C27H36N4O8S — CID 134212863

About [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate

[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate (PubChem CID 134212863) has the molecular formula C27H36N4O8S and a molecular weight of 576.67 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate
• PubChem CID: 134212863
• Molecular Formula: C27H36N4O8S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.23
• IUPAC Name: [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate
• SMILES: CC[C@@](C)(OC=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1
• InChI: InChI=1S/C27H36N4O8S/c1-6-27(3,39-16-32)23(33)19(12-18-10-8-7-9-11-18)29-24(34)20(14-37-4)30-25(35)21(15-38-5)31-26(36)22-13-28-17(2)40-22/h7-11,13,16,19-21H,6,12,14-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,27+/m0/s1
• InChIKey: NOHVHWNDBAGRAV-MSZUUUALSA-N
• XLogP: 0.97
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate?

The IUPAC name of [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate (CID 134212863) is [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate.

What is the SMILES notation for [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate?

The canonical SMILES for [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate is CC[C@@](C)(OC=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1.

What is the InChIKey of [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate?

The InChIKey is NOHVHWNDBAGRAV-MSZUUUALSA-N. The full InChI is InChI=1S/C27H36N4O8S/c1-6-27(3,39-16-32)23(33)19(12-18-10-8-7-9-11-18)29-24(34)20(14-37-4)30-25(35)21(15-38-5)31-26(36)22-13-28-17(2)40-22/h7-11,13,16,19-21H,6,12,14-15H2,1-5H3,(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,27+/m0/s1.

What are the key properties of [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate?

[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate has a molecular weight of 576.67 g/mol, XLogP of 0.97, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate is sourced from PubChem (CID 134212863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).