methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H55FN4O6S — CID 71042708

IUPACmethyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ncc(-c2ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)C[C@H](C(=O)NC)C(C)(C)C)cc2)s1
InChIInChI=1S/C40H55FN4O6S/c1-10-34-43-23-33(52-34)25-17-15-24(16-18-25)19-30(44-37(49)35(40(5,6)7)45-38(50)51-9)32(47)21-27(20-26-13-11-12-14-29(26)41)31(46)22-28(36(48)42-8)39(2,3)4/h11-18,23,27-28,30,32,35,47H,10,19-22H2,1-9H3,(H,42,48)(H,44,49)(H,45,50)/t27-,28-,30+,32+,35-/m1/s1
InChIKeyKHLPZINJRKSHTN-MDTTVZCLSA-N
MW738.97 g/mol
LogP6.29
Rot. Bonds16

About methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71042708) has the molecular formula C40H55FN4O6S and a molecular weight of 738.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID71042708
Molecular FormulaC40H55FN4O6S
Molecular Weight738.97 g/mol
Exact Mass738.38
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ncc(-c2ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)C[C@H](C(=O)NC)C(C)(C)C)cc2)s1
InChIInChI=1S/C40H55FN4O6S/c1-10-34-43-23-33(52-34)25-17-15-24(16-18-25)19-30(44-37(49)35(40(5,6)7)45-38(50)51-9)32(47)21-27(20-26-13-11-12-14-29(26)41)31(46)22-28(36(48)42-8)39(2,3)4/h11-18,23,27-28,30,32,35,47H,10,19-22H2,1-9H3,(H,42,48)(H,44,49)(H,45,50)/t27-,28-,30+,32+,35-/m1/s1
InChIKeyKHLPZINJRKSHTN-MDTTVZCLSA-N
XLogP6.29
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71042708) is methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCc1ncc(-c2ccc(C[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)C[C@H](C(=O)NC)C(C)(C)C)cc2)s1.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KHLPZINJRKSHTN-MDTTVZCLSA-N. The full InChI is InChI=1S/C40H55FN4O6S/c1-10-34-43-23-33(52-34)25-17-15-24(16-18-25)19-30(44-37(49)35(40(5,6)7)45-38(50)51-9)32(47)21-27(20-26-13-11-12-14-29(26)41)31(46)22-28(36(48)42-8)39(2,3)4/h11-18,23,27-28,30,32,35,47H,10,19-22H2,1-9H3,(H,42,48)(H,44,49)(H,45,50)/t27-,28-,30+,32+,35-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 738.97 g/mol, XLogP of 6.29, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5R,8S)-1-[4-(2-ethyl-1,3-thiazol-5-yl)phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(methylcarbamoyl)-6-oxodecan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71042708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).