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

C31H34Cl2N2O5 — CID 86622362

IUPACbenzyl 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
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2cc(Cl)cc(Cl)c2)NC(=O)OCc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C31H34Cl2N2O5/c1-3-11-39-30-17-27(26-16-24(38-2)9-10-25(26)30)34-18-29(36)28(14-21-12-22(32)15-23(33)13-21)35-31(37)40-19-20-7-5-4-6-8-20/h3-10,12-13,15-16,27-30,34,36H,1,11,14,17-19H2,2H3,(H,35,37)/t27-,28-,29+,30+/m0/s1
InChIKeyRCBRPGIZRJISKJ-VZNYXHRGSA-N
MW585.53 g/mol
LogP6.18
Rot. Bonds13

About 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

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 (PubChem CID 86622362) has the molecular formula C31H34Cl2N2O5 and a molecular weight of 585.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID86622362
Molecular FormulaC31H34Cl2N2O5
Molecular Weight585.53 g/mol
Exact Mass584.18
IUPAC Namebenzyl 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
SMILESC=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2cc(Cl)cc(Cl)c2)NC(=O)OCc2ccccc2)c2cc(OC)ccc21
InChIInChI=1S/C31H34Cl2N2O5/c1-3-11-39-30-17-27(26-16-24(38-2)9-10-25(26)30)34-18-29(36)28(14-21-12-22(32)15-23(33)13-21)35-31(37)40-19-20-7-5-4-6-8-20/h3-10,12-13,15-16,27-30,34,36H,1,11,14,17-19H2,2H3,(H,35,37)/t27-,28-,29+,30+/m0/s1
InChIKeyRCBRPGIZRJISKJ-VZNYXHRGSA-N
XLogP6.18
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide
CID 69316989
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
(3S)-1-N-(6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)-4-phenylbutane-1,3-diamine
CID 89378500
benzyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,3R)-3-prop-2-enoxycyclopentyl]amino]butan-2-yl]carbamate
CID 86622326
[tert-butyl(dimethyl)silyl] N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(6-phenoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamate
CID 90837885
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(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
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2cc(Cl)cc(Cl)c2)NC(=O)OCc2ccccc2)c2cc(OC)ccc21.
What is the InChIKey of 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?
The InChIKey is RCBRPGIZRJISKJ-VZNYXHRGSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5/c1-3-11-39-30-17-27(26-16-24(38-2)9-10-25(26)30)34-18-29(36)28(14-21-12-22(32)15-23(33)13-21)35-31(37)40-19-20-7-5-4-6-8-20/h3-10,12-13,15-16,27-30,34,36H,1,11,14,17-19H2,2H3,(H,35,37)/t27-,28-,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.53 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86622362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).