[(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate

C27H36IN5O8S — CID 134212739

About [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate

[(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate (PubChem CID 134212739) has the molecular formula C27H36IN5O8S and a molecular weight of 717.58 g/mol. Its IUPAC name is [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate
• PubChem CID: 134212739
• Molecular Formula: C27H36IN5O8S
• Molecular Weight: 717.58 g/mol
• Exact Mass: 717.13
• IUPAC Name: [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate
• SMILES: COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(C)(CI)OC(=O)CN
• InChI: InChI=1S/C27H36IN5O8S/c1-16-30-12-21(42-16)26(38)33-20(14-40-4)25(37)32-19(13-39-3)24(36)31-18(10-17-8-6-5-7-9-17)23(35)27(2,15-28)41-22(34)11-29/h5-9,12,18-20H,10-11,13-15,29H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t18-,19-,20-,27?/m0/s1
• InChIKey: LNXYUOVRKLYDAI-XFVVSUKNSA-N
• XLogP: 0.32
• TPSA: 188.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.58
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate?

The IUPAC name of [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate (CID 134212739) is [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate.

What is the SMILES notation for [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate?

The canonical SMILES for [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(C)(CI)OC(=O)CN.

What is the InChIKey of [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate?

The InChIKey is LNXYUOVRKLYDAI-XFVVSUKNSA-N. The full InChI is InChI=1S/C27H36IN5O8S/c1-16-30-12-21(42-16)26(38)33-20(14-40-4)25(37)32-19(13-39-3)24(36)31-18(10-17-8-6-5-7-9-17)23(35)27(2,15-28)41-22(34)11-29/h5-9,12,18-20H,10-11,13-15,29H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t18-,19-,20-,27?/m0/s1.

What are the key properties of [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate?

[(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate has a molecular weight of 717.58 g/mol, XLogP of 0.32, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate is sourced from PubChem (CID 134212739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).