benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate

C31H37N3O4 — CID 59423725

IUPACbenzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C31H37N3O4/c1-3-16-34(31(36)38-21-23-12-8-5-9-13-23)29-19-28(26-18-24(37-2)14-15-25(26)29)33-20-30(35)27(32)17-22-10-6-4-7-11-22/h3-15,18,27-30,33,35H,1,16-17,19-21,32H2,2H3/t27-,28+,29-,30+/m0/s1
InChIKeyDBRIFPVUDNKGOI-RRGQHJHPSA-N
MW515.65 g/mol
LogP4.53
Rot. Bonds12

About benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate

benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate (PubChem CID 59423725) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
PubChem CID59423725
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Namebenzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)[C@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C31H37N3O4/c1-3-16-34(31(36)38-21-23-12-8-5-9-13-23)29-19-28(26-18-24(37-2)14-15-25(26)29)33-20-30(35)27(32)17-22-10-6-4-7-11-22/h3-15,18,27-30,33,35H,1,16-17,19-21,32H2,2H3/t27-,28+,29-,30+/m0/s1
InChIKeyDBRIFPVUDNKGOI-RRGQHJHPSA-N
XLogP4.53
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate 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

benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
CID 87461880
benzyl N-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
CID 86622362
4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 66844852
(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
CID 89378500
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-N-(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
CID 59423729
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 86622358

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate (CID 59423725) is benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)[C@H]1C[C@@H](NC[C@@H](O)[C@@H](N)Cc2ccccc2)c2cc(OC)ccc21.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
The InChIKey is DBRIFPVUDNKGOI-RRGQHJHPSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-3-16-34(31(36)38-21-23-12-8-5-9-13-23)29-19-28(26-18-24(37-2)14-15-25(26)29)33-20-30(35)27(32)17-22-10-6-4-7-11-22/h3-15,18,27-30,33,35H,1,16-17,19-21,32H2,2H3/t27-,28+,29-,30+/m0/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate?
benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate has a molecular weight of 515.65 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 59423725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).