2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide

C46H76N8O7S — CID 137475152

About 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide

2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 137475152) has the molecular formula C46H76N8O7S and a molecular weight of 885.23 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137475152
• Molecular Formula: C46H76N8O7S
• Molecular Weight: 885.23 g/mol
• Exact Mass: 884.56
• IUPAC Name: 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCNC)cs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)51-44(58)39(29(4)5)52(9)10)36(60-12)26-37(55)54-24-18-21-35(54)41(61-13)31(7)42(56)49-33(25-32-19-16-15-17-20-32)45-50-34(27-62-45)43(57)48-23-22-47-8/h15-17,19-20,27-31,33,35-36,38-41,47H,14,18,21-26H2,1-13H3,(H,48,57)(H,49,56)(H,51,58)/t30-,31+,33-,35-,36+,38-,39?,40-,41+/m0/s1
• InChIKey: FONMVICTUGVQMR-BBHWNFPWSA-N
• XLogP: 4.14
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.23
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 137475152) is 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCNC)cs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FONMVICTUGVQMR-BBHWNFPWSA-N. The full InChI is InChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)51-44(58)39(29(4)5)52(9)10)36(60-12)26-37(55)54-24-18-21-35(54)41(61-13)31(7)42(56)49-33(25-32-19-16-15-17-20-32)45-50-34(27-62-45)43(57)48-23-22-47-8/h15-17,19-20,27-31,33,35-36,38-41,47H,14,18,21-26H2,1-13H3,(H,48,57)(H,49,56)(H,51,58)/t30-,31+,33-,35-,36+,38-,39?,40-,41+/m0/s1.

What are the key properties of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide?

2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 885.23 g/mol, XLogP of 4.14, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137475152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).