benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate

C28H35N3O5S — CID 18758936

IUPACbenzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cncs1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(34)31-24(14-20-10-6-4-7-11-20)25(32)16-22(15-23-17-29-19-37-23)30-26(33)35-18-21-12-8-5-9-13-21/h4-13,17,19,22,24-25,32H,14-16,18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyIMVGKZNTCGNLRN-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.87
Rot. Bonds11

About benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate

benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate (PubChem CID 18758936) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
PubChem CID18758936
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Namebenzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cncs1)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H35N3O5S/c1-28(2,3)36-27(34)31-24(14-20-10-6-4-7-11-20)25(32)16-22(15-23-17-29-19-37-23)30-26(33)35-18-21-12-8-5-9-13-21/h4-13,17,19,22,24-25,32H,14-16,18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyIMVGKZNTCGNLRN-UHFFFAOYSA-N
XLogP4.87
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[(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
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
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-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 22868005

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate (CID 18758936) is benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1cncs1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?
The InChIKey is IMVGKZNTCGNLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-28(2,3)36-27(34)31-24(14-20-10-6-4-7-11-20)25(32)16-22(15-23-17-29-19-37-23)30-26(33)35-18-21-12-8-5-9-13-21/h4-13,17,19,22,24-25,32H,14-16,18H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate has a molecular weight of 525.67 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate is sourced from PubChem (CID 18758936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).