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

C28H34N3O5S- — CID 91669528

IUPACN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-7-(1,3-thiazol-5-yl)heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(Cc1cncs1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[O-]
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(35)31-25(23(16-22-17-29-18-37-22)20-12-8-5-9-13-20)24(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-25,30,32H,14-16H2,1-3H3,(H,31,35)(H,33,34)/p-1/t21-,23?,24-,25-/m0/s1
InChIKeyOQTZZJRDARDAJF-ANQDZAAWSA-M
MW524.66 g/mol
LogP3.66
Rot. Bonds11

About 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

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 (PubChem CID 91669528) has the molecular formula C28H34N3O5S- and a molecular weight of 524.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-7-(1,3-thiazol-5-yl)heptan-2-yl]carbamate
PubChem CID91669528
Molecular FormulaC28H34N3O5S-
Molecular Weight524.66 g/mol
Exact Mass524.22
IUPAC NameN-[(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-7-(1,3-thiazol-5-yl)heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(Cc1cncs1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[O-]
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(35)31-25(23(16-22-17-29-18-37-22)20-12-8-5-9-13-20)24(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-25,30,32H,14-16H2,1-3H3,(H,31,35)(H,33,34)/p-1/t21-,23?,24-,25-/m0/s1
InChIKeyOQTZZJRDARDAJF-ANQDZAAWSA-M
XLogP3.66
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
CID 66832477
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
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
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-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
tert-butyl N-(6-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate
CID 18410258
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](C(Cc1cncs1)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[O-].
What is the InChIKey of 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?
The InChIKey is OQTZZJRDARDAJF-ANQDZAAWSA-M. The full InChI is InChI=1S/C28H35N3O5S/c1-28(2,3)36-27(35)31-25(23(16-22-17-29-18-37-22)20-12-8-5-9-13-20)24(32)15-21(30-26(33)34)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-25,30,32H,14-16H2,1-3H3,(H,31,35)(H,33,34)/p-1/t21-,23?,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.66 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91669528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).