ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C37H64N4O7SSi — CID 174200540

About ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 174200540) has the molecular formula C37H64N4O7SSi and a molecular weight of 737.09 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 174200540
• Molecular Formula: C37H64N4O7SSi
• Molecular Weight: 737.09 g/mol
• Exact Mass: 736.43
• IUPAC Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: C#CCCCON(C(=O)[C@H]([C@@H](C)CC)N(C=O)[C@]1(C)CCCN1CCO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](O)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C37H64N4O7SSi/c1-13-16-17-22-47-41(30(27(4)5)24-31(43)33-38-29(25-49-33)35(45)46-15-3)34(44)32(28(6)14-2)40(26-42)37(10)19-18-20-39(37)21-23-48-50(11,12)36(7,8)9/h1,25-28,30-32,43H,14-24H2,2-12H3/t28-,30+,31+,32-,37+/m0/s1
• InChIKey: PCCMRFABTOKPQV-SPCQQJNWSA-N
• XLogP: 6.65
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.09
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 174200540) is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is C#CCCCON(C(=O)[C@H]([C@@H](C)CC)N(C=O)[C@]1(C)CCCN1CCO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](O)c1nc(C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is PCCMRFABTOKPQV-SPCQQJNWSA-N. The full InChI is InChI=1S/C37H64N4O7SSi/c1-13-16-17-22-47-41(30(27(4)5)24-31(43)33-38-29(25-49-33)35(45)46-15-3)34(44)32(28(6)14-2)40(26-42)37(10)19-18-20-39(37)21-23-48-50(11,12)36(7,8)9/h1,25-28,30-32,43H,14-24H2,2-12H3/t28-,30+,31+,32-,37+/m0/s1.

What are the key properties of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 737.09 g/mol, XLogP of 6.65, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174200540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).