1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate

C28H30N4O7 — CID 57149858

IUPAC1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnoc1)OCc1cnoc1
InChIInChI=1S/C28H30N4O7/c33-26(25(12-21-9-5-2-6-10-21)32-28(35)37-17-23-15-30-39-19-23)13-24(11-20-7-3-1-4-8-20)31-27(34)36-16-22-14-29-38-18-22/h1-10,14-15,18-19,24-26,33H,11-13,16-17H2,(H,31,34)(H,32,35)/t24-,25-,26-/m0/s1
InChIKeyKXBQIDDYPZGIAB-GSDHBNRESA-N
MW534.57 g/mol
LogP3.79
Rot. Bonds13

About 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate

1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57149858) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57149858
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnoc1)OCc1cnoc1
InChIInChI=1S/C28H30N4O7/c33-26(25(12-21-9-5-2-6-10-21)32-28(35)37-17-23-15-30-39-19-23)13-24(11-20-7-3-1-4-8-20)31-27(34)36-16-22-14-29-38-18-22/h1-10,14-15,18-19,24-26,33H,11-13,16-17H2,(H,31,34)(H,32,35)/t24-,25-,26-/m0/s1
InChIKeyKXBQIDDYPZGIAB-GSDHBNRESA-N
XLogP3.79
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
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
2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
CID 67725656
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57123780
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
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
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726194

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate (CID 57149858) is 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnoc1)OCc1cnoc1.
What is the InChIKey of 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is KXBQIDDYPZGIAB-GSDHBNRESA-N. The full InChI is InChI=1S/C28H30N4O7/c33-26(25(12-21-9-5-2-6-10-21)32-28(35)37-17-23-15-30-39-19-23)13-24(11-20-7-3-1-4-8-20)31-27(34)36-16-22-14-29-38-18-22/h1-10,14-15,18-19,24-26,33H,11-13,16-17H2,(H,31,34)(H,32,35)/t24-,25-,26-/m0/s1.
What are the key properties of 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate?
1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 534.57 g/mol, XLogP of 3.79, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57149858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).