benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C37H36FN5O7 — CID 137252339

IUPACbenzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)c1nc(-c2nc(CO)co2)c(-c2c[nH]c3ccc(F)cc23)o1
InChIInChI=1S/C37H36FN5O7/c1-37(2,3)32(43-33(46)29(15-21-9-12-25(45)13-10-21)41-36(47)49-19-22-7-5-4-6-8-22)35-42-30(34-40-24(18-44)20-48-34)31(50-35)27-17-39-28-14-11-23(38)16-26(27)28/h4-14,16-17,20,29,32,39,44-45H,15,18-19H2,1-3H3,(H,41,47)(H,43,46)/t29-,32+/m0/s1
InChIKeyDMYJTLXJQGDDFP-BHDXBOSCSA-N
MW681.72 g/mol
LogP6.56
Rot. Bonds11

About benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 137252339) has the molecular formula C37H36FN5O7 and a molecular weight of 681.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID137252339
Molecular FormulaC37H36FN5O7
Molecular Weight681.72 g/mol
Exact Mass681.26
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)c1nc(-c2nc(CO)co2)c(-c2c[nH]c3ccc(F)cc23)o1
InChIInChI=1S/C37H36FN5O7/c1-37(2,3)32(43-33(46)29(15-21-9-12-25(45)13-10-21)41-36(47)49-19-22-7-5-4-6-8-22)35-42-30(34-40-24(18-44)20-48-34)31(50-35)27-17-39-28-14-11-23(38)16-26(27)28/h4-14,16-17,20,29,32,39,44-45H,15,18-19H2,1-3H3,(H,41,47)(H,43,46)/t29-,32+/m0/s1
InChIKeyDMYJTLXJQGDDFP-BHDXBOSCSA-N
XLogP6.56
TPSA175.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 56.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60168107
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-(furan-3-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60170775
(3R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605419
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 71605421
2-[(R)-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enoic acid
CID 71719454
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168294718
2-(benzo[d]oxazol-2-yl)-1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)ethanone
CID 71542931
2-[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 155564632
2-[(R)-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 156012397
(2R)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide
CID 156012836
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanamide
CID 156012921
(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(1R)-2-carbamoyl-1-(furan-2-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 156014251

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 137252339) is benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)c1nc(-c2nc(CO)co2)c(-c2c[nH]c3ccc(F)cc23)o1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DMYJTLXJQGDDFP-BHDXBOSCSA-N. The full InChI is InChI=1S/C37H36FN5O7/c1-37(2,3)32(43-33(46)29(15-21-9-12-25(45)13-10-21)41-36(47)49-19-22-7-5-4-6-8-22)35-42-30(34-40-24(18-44)20-48-34)31(50-35)27-17-39-28-14-11-23(38)16-26(27)28/h4-14,16-17,20,29,32,39,44-45H,15,18-19H2,1-3H3,(H,41,47)(H,43,46)/t29-,32+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 681.72 g/mol, XLogP of 6.56, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-[5-(5-fluoro-1H-indol-3-yl)-4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2,2-dimethylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 137252339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).