benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

C25H32N2O4 — CID 3247281

IUPACbenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-17(15-28)26-23(29)18(2)21-14-25(21,3)22(20-12-8-5-9-13-20)27-24(30)31-16-19-10-6-4-7-11-19/h4-13,17-18,21-22,28H,14-16H2,1-3H3,(H,26,29)(H,27,30)/t17-,18-,21-,22-,25+/m1/s1
InChIKeyNGOJVBATSPYRKC-USLZCFDFSA-N
MW424.54 g/mol
LogP3.81
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247281) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247281
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-17(15-28)26-23(29)18(2)21-14-25(21,3)22(20-12-8-5-9-13-20)27-24(30)31-16-19-10-6-4-7-11-19/h4-13,17-18,21-22,28H,14-16H2,1-3H3,(H,26,29)(H,27,30)/t17-,18-,21-,22-,25+/m1/s1
InChIKeyNGOJVBATSPYRKC-USLZCFDFSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tl-3-093
CID 444425
Z-Phe-Leu-OH
CID 7272330
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
{(1S,2R)-1-Benzyl-3-[(R)-2-(tert-butylcarbamoyl-methyl)-3,3-dimethyl-butanoylamino]-2-hydroxy-propyl}-carbamic acid benzyl ester
CID 466607
{(1S,2R)-1-Benzyl-2-hydroxy-3-[(R)-2-(isopropylcarbamoyl-methyl)-3,3-dimethyl-butanoylamino]-propyl}-carbamic acid benzyl ester
CID 466608
((1S,2R)-1-Benzyl-3-{(R)-2-[(1-ethyl-propylcarbamoyl)-methyl]-3,3-dimethyl-butanoylamino}-2-hydroxy-propyl)-carbamic acid benzyl ester
CID 466609
((1S,2R)-1-Benzyl-3-{(R)-3,3-dimethyl-2-[(1-propyl-butylcarbamoyl)-methyl]-butanoylamino}-2-hydroxy-propyl)-carbamic acid benzyl ester
CID 466610
[(1S,2R)-1-Benzyl-3-((R)-2-cyclohexylcarbamoylmethyl-3,3-dimethyl-butanoylamino)-2-hydroxy-propyl]-carbamic acid benzyl ester
CID 466611
((1S,2R)-1-Benzyl-2-hydroxy-3-{(R)-2-[(1-isopropyl-2-methyl-propylcarbamoyl)-methyl]-3,3-dimethyl-butanoylamino}-propyl)-carbamic acid benzyl ester
CID 466612
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
(S)-2-((S)-2-{(2R,4S,5S)-5-[(S)-2-((S)-2-Benzyloxycarbonylaminopropanoylamino)propanoylamino]-4-hydroxy-2-methyl-6-phenylhexanoylamino}-3-methylbutanoylamino)-3-methylbutyric acid methyl ester
CID 466999
2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-4-hydroxy-6-phenyl-2-propyl-hexanoylamino}-3-methyl-butyrylamino)-3-methyl-butyric acid methyl ester
CID 5480856

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247281) is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is NGOJVBATSPYRKC-USLZCFDFSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(15-28)26-23(29)18(2)21-14-25(21,3)22(20-12-8-5-9-13-20)27-24(30)31-16-19-10-6-4-7-11-19/h4-13,17-18,21-22,28H,14-16H2,1-3H3,(H,26,29)(H,27,30)/t17-,18-,21-,22-,25+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).