ethyl 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

C45H72N6O8S — CID 137456235

IUPACethyl 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
SMILESCCOC(=O)c1csc([C@H](Cc2ccccc2)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)n1
InChIInChI=1S/C45H72N6O8S/c1-14-29(7)39(50(11)44(55)37(27(3)4)48-42(54)38(28(5)6)49(9)10)35(57-12)25-36(52)51-23-19-22-34(51)40(58-13)30(8)41(53)46-32(24-31-20-17-16-18-21-31)43-47-33(26-60-43)45(56)59-15-2/h16-18,20-21,26-30,32,34-35,37-40H,14-15,19,22-25H2,1-13H3,(H,46,53)(H,48,54)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyNJHDBPREXVBAOP-YZFYAKCFSA-N
MW857.17 g/mol
LogP5.37
Rot. Bonds23

About ethyl 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

ethyl 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 137456235) has the molecular formula C45H72N6O8S and a molecular weight of 857.17 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID137456235
Molecular FormulaC45H72N6O8S
Molecular Weight857.17 g/mol
Exact Mass856.51
IUPAC Nameethyl 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
SMILESCCOC(=O)c1csc([C@H](Cc2ccccc2)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)n1
InChIInChI=1S/C45H72N6O8S/c1-14-29(7)39(50(11)44(55)37(27(3)4)48-42(54)38(28(5)6)49(9)10)35(57-12)25-36(52)51-23-19-22-34(51)40(58-13)30(8)41(53)46-32(24-31-20-17-16-18-21-31)43-47-33(26-60-43)45(56)59-15-2/h16-18,20-21,26-30,32,34-35,37-40H,14-15,19,22-25H2,1-13H3,(H,46,53)(H,48,54)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1
InChIKeyNJHDBPREXVBAOP-YZFYAKCFSA-N
XLogP5.37
TPSA159.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.17
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 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 ethyl 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 ethyl 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 137456235) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)c1csc([C@H](Cc2ccccc2)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)n1.
What is the InChIKey of ethyl 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 NJHDBPREXVBAOP-YZFYAKCFSA-N. The full InChI is InChI=1S/C45H72N6O8S/c1-14-29(7)39(50(11)44(55)37(27(3)4)48-42(54)38(28(5)6)49(9)10)35(57-12)25-36(52)51-23-19-22-34(51)40(58-13)30(8)41(53)46-32(24-31-20-17-16-18-21-31)43-47-33(26-60-43)45(56)59-15-2/h16-18,20-21,26-30,32,34-35,37-40H,14-15,19,22-25H2,1-13H3,(H,46,53)(H,48,54)/t29-,30+,32-,34-,35+,37-,38-,39-,40+/m0/s1.
What are the key properties of ethyl 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?
ethyl 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 857.17 g/mol, XLogP of 5.37, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 137456235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).