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

C45H73N7O7S2 — CID 131978890

IUPAC2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide
SMILESCC[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)NCCS)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H73N7O7S2/c1-13-29(6)39(51(10)45(57)37(27(2)3)49-43(56)38(28(4)5)50(8)9)35(58-11)25-36(53)52-22-17-20-34(52)40(59-12)30(7)41(54)47-32(24-31-18-15-14-16-19-31)44-48-33(26-61-44)42(55)46-21-23-60/h14-16,18-19,26-30,32,34-35,37-40,60H,13,17,20-25H2,1-12H3,(H,46,55)(H,47,54)(H,49,56)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyVPEWQSXWMMTJAB-YZFYAKCFSA-N
MW888.25 g/mol
LogP4.85
Rot. Bonds24

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

2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 131978890) has the molecular formula C45H73N7O7S2 and a molecular weight of 888.25 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide
PubChem CID131978890
Molecular FormulaC45H73N7O7S2
Molecular Weight888.25 g/mol
Exact Mass887.50
IUPAC Name2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide
SMILESCC[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)NCCS)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H73N7O7S2/c1-13-29(6)39(51(10)45(57)37(27(2)3)49-43(56)38(28(4)5)50(8)9)35(58-11)25-36(53)52-22-17-20-34(52)40(59-12)30(7)41(54)47-32(24-31-18-15-14-16-19-31)44-48-33(26-61-44)42(55)46-21-23-60/h14-16,18-19,26-30,32,34-35,37-40,60H,13,17,20-25H2,1-12H3,(H,46,55)(H,47,54)(H,49,56)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyVPEWQSXWMMTJAB-YZFYAKCFSA-N
XLogP4.85
TPSA162.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.25
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide (CID 131978890) is 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-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)NCCS)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VPEWQSXWMMTJAB-YZFYAKCFSA-N. The full InChI is InChI=1S/C45H73N7O7S2/c1-13-29(6)39(51(10)45(57)37(27(2)3)49-43(56)38(28(4)5)50(8)9)35(58-11)25-36(53)52-22-17-20-34(52)40(59-12)30(7)41(54)47-32(24-31-18-15-14-16-19-31)44-48-33(26-61-44)42(55)46-21-23-60/h14-16,18-19,26-30,32,34-35,37-40,60H,13,17,20-25H2,1-12H3,(H,46,55)(H,47,54)(H,49,56)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1.
What are the key properties of 2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide?
2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 888.25 g/mol, XLogP of 4.85, 24 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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131978890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).