2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate

C45H72N6O9S — CID 131978915

IUPAC2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate
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)OCCO)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H72N6O9S/c1-13-29(6)39(50(10)44(56)37(27(2)3)48-42(55)38(28(4)5)49(8)9)35(58-11)25-36(53)51-21-17-20-34(51)40(59-12)30(7)41(54)46-32(24-31-18-15-14-16-19-31)43-47-33(26-61-43)45(57)60-23-22-52/h14-16,18-19,26-30,32,34-35,37-40,52H,13,17,20-25H2,1-12H3,(H,46,54)(H,48,55)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyHPFICFHCGYJROU-YZFYAKCFSA-N
MW873.17 g/mol
LogP4.34
Rot. Bonds24

About 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate

2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate (PubChem CID 131978915) has the molecular formula C45H72N6O9S and a molecular weight of 873.17 g/mol. Its IUPAC name is 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate
PubChem CID131978915
Molecular FormulaC45H72N6O9S
Molecular Weight873.17 g/mol
Exact Mass872.51
IUPAC Name2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate
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)OCCO)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H72N6O9S/c1-13-29(6)39(50(10)44(56)37(27(2)3)48-42(55)38(28(4)5)49(8)9)35(58-11)25-36(53)51-21-17-20-34(51)40(59-12)30(7)41(54)46-32(24-31-18-15-14-16-19-31)43-47-33(26-61-43)45(57)60-23-22-52/h14-16,18-19,26-30,32,34-35,37-40,52H,13,17,20-25H2,1-12H3,(H,46,54)(H,48,55)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyHPFICFHCGYJROU-YZFYAKCFSA-N
XLogP4.34
TPSA179.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.17
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate (CID 131978915) is 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate 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)OCCO)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-hydroxyethyl 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]-1,3-thiazole-4-carboxylate?
The InChIKey is HPFICFHCGYJROU-YZFYAKCFSA-N. The full InChI is InChI=1S/C45H72N6O9S/c1-13-29(6)39(50(10)44(56)37(27(2)3)48-42(55)38(28(4)5)49(8)9)35(58-11)25-36(53)51-21-17-20-34(51)40(59-12)30(7)41(54)46-32(24-31-18-15-14-16-19-31)43-47-33(26-61-43)45(57)60-23-22-52/h14-16,18-19,26-30,32,34-35,37-40,52H,13,17,20-25H2,1-12H3,(H,46,54)(H,48,55)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1.
What are the key properties of 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate?
2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate has a molecular weight of 873.17 g/mol, XLogP of 4.34, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 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]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 131978915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).