[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid

C28H35N3O5S — CID 66832477

IUPAC[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)[C@H](NC(=O)OCc1cncs1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)24(20-12-8-5-9-13-20)25(31-27(35)36-17-22-16-29-18-37-22)23(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,16,18,21,23-25,30,32H,14-15,17H2,1-3H3,(H,31,35)(H,33,34)/t21-,23-,24?,25+/m0/s1
InChIKeyHLNBKNIZDHLREP-DXQLLBGJSA-N
MW525.67 g/mol
LogP5.20
Rot. Bonds11

About [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid

[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid (PubChem CID 66832477) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
PubChem CID66832477
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
SMILESCC(C)(C)C(c1ccccc1)[C@H](NC(=O)OCc1cncs1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)24(20-12-8-5-9-13-20)25(31-27(35)36-17-22-16-29-18-37-22)23(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,16,18,21,23-25,30,32H,14-15,17H2,1-3H3,(H,31,35)(H,33,34)/t21-,23-,24?,25+/m0/s1
InChIKeyHLNBKNIZDHLREP-DXQLLBGJSA-N
XLogP5.20
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
N-[(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-7-(1,3-thiazol-5-yl)heptan-2-yl]carbamate
CID 91669528
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
[(2S,4S,5S)-5-amino-4-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 66832312
1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 11853693
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid?
The IUPAC name of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid (CID 66832477) is [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid?
The canonical SMILES for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid is CC(C)(C)C(c1ccccc1)[C@H](NC(=O)OCc1cncs1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid?
The InChIKey is HLNBKNIZDHLREP-DXQLLBGJSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-28(2,3)24(20-12-8-5-9-13-20)25(31-27(35)36-17-22-16-29-18-37-22)23(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,16,18,21,23-25,30,32H,14-15,17H2,1-3H3,(H,31,35)(H,33,34)/t21-,23-,24?,25+/m0/s1.
What are the key properties of [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid?
[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid has a molecular weight of 525.67 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid is sourced from PubChem (CID 66832477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).