N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide

C46H76N8O7S — CID 131978928

IUPACN-(2-aminoethyl)-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-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)CCN)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30-,31+,33-,35-,36+,38-,39-,40-,41+/m0/s1
InChIKeyXQEJGGSNLRLNIY-FKGFFCKPSA-N
MW885.23 g/mol
LogP4.22
Rot. Bonds24

About N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide

N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide (PubChem CID 131978928) has the molecular formula C46H76N8O7S and a molecular weight of 885.23 g/mol. Its IUPAC name is N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide
PubChem CID131978928
Molecular FormulaC46H76N8O7S
Molecular Weight885.23 g/mol
Exact Mass884.56
IUPAC NameN-(2-aminoethyl)-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-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)CCN)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30-,31+,33-,35-,36+,38-,39-,40-,41+/m0/s1
InChIKeyXQEJGGSNLRLNIY-FKGFFCKPSA-N
XLogP4.22
TPSA179.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.23
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide (CID 131978928) is N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-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-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)CCN)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 N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide?
The InChIKey is XQEJGGSNLRLNIY-FKGFFCKPSA-N. The full InChI is InChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30-,31+,33-,35-,36+,38-,39-,40-,41+/m0/s1.
What are the key properties of N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide?
N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide has a molecular weight of 885.23 g/mol, XLogP of 4.22, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-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-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131978928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).