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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide

C47H78N8O7S — CID 131978750

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-methyl-N-[2-(methylamino)ethyl]-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)N(C)CCNC)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C47H78N8O7S/c1-15-31(6)41(54(12)47(60)39(29(2)3)51-44(58)40(30(4)5)52(9)10)37(61-13)27-38(56)55-24-19-22-36(55)42(62-14)32(7)43(57)49-34(26-33-20-17-16-18-21-33)45-50-35(28-63-45)46(59)53(11)25-23-48-8/h16-18,20-21,28-32,34,36-37,39-42,48H,15,19,22-27H2,1-14H3,(H,49,57)(H,51,58)/t31-,32+,34-,36-,37+,39-,40-,41-,42+/m0/s1
InChIKeyQQMNNSCTOOXPKS-XEWIVMPDSA-N
MW899.26 g/mol
LogP4.48
Rot. Bonds25

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-methyl-N-[2-(methylamino)ethyl]-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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 131978750) has the molecular formula C47H78N8O7S and a molecular weight of 899.26 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-methyl-N-[2-(methylamino)ethyl]-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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID131978750
Molecular FormulaC47H78N8O7S
Molecular Weight899.26 g/mol
Exact Mass898.57
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-methyl-N-[2-(methylamino)ethyl]-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)N(C)CCNC)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C47H78N8O7S/c1-15-31(6)41(54(12)47(60)39(29(2)3)51-44(58)40(30(4)5)52(9)10)37(61-13)27-38(56)55-24-19-22-36(55)42(62-14)32(7)43(57)49-34(26-33-20-17-16-18-21-33)45-50-35(28-63-45)46(59)53(11)25-23-48-8/h16-18,20-21,28-32,34,36-37,39-42,48H,15,19,22-27H2,1-14H3,(H,49,57)(H,51,58)/t31-,32+,34-,36-,37+,39-,40-,41-,42+/m0/s1
InChIKeyQQMNNSCTOOXPKS-XEWIVMPDSA-N
XLogP4.48
TPSA165.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.26
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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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-methyl-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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 131978750) 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-methyl-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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-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-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-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)N(C)CCNC)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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QQMNNSCTOOXPKS-XEWIVMPDSA-N. The full InChI is InChI=1S/C47H78N8O7S/c1-15-31(6)41(54(12)47(60)39(29(2)3)51-44(58)40(30(4)5)52(9)10)37(61-13)27-38(56)55-24-19-22-36(55)42(62-14)32(7)43(57)49-34(26-33-20-17-16-18-21-33)45-50-35(28-63-45)46(59)53(11)25-23-48-8/h16-18,20-21,28-32,34,36-37,39-42,48H,15,19,22-27H2,1-14H3,(H,49,57)(H,51,58)/t31-,32+,34-,36-,37+,39-,40-,41-,42+/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-methyl-N-[2-(methylamino)ethyl]-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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 899.26 g/mol, XLogP of 4.48, 25 rotatable bonds, 3 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-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131978750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).