methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H49N5O6 — CID 57342696

IUPACmethyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIInChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
InChIKeyYCLSTHVGDNJGRF-RUOSMJMBSA-N
MW719.88 g/mol
LogP4.83
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 57342696) has the molecular formula C42H49N5O6 and a molecular weight of 719.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID57342696
Molecular FormulaC42H49N5O6
Molecular Weight719.88 g/mol
Exact Mass719.37
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIInChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
InChIKeyYCLSTHVGDNJGRF-RUOSMJMBSA-N
XLogP4.83
TPSA144.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.88
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Methyl [(2s)-1-{2-(2-{(3r,4s)-3-Benzyl-4-Hydroxy-1-[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2-Oxopyrrolidin-3-Yl}ethyl)-2-[4-(Pyridin-4-Yl)benzyl]hydrazinyl}-3,3-Dimethyl-1-Oxobutan-2-Yl]carbamate
CID 57342697
{(1S)-1-[N'-[(2S)-2-hydroxy-2-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-3-phenyl-propyl]-N'-[4-(pyridine-2-yl)-benzyl]-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester
CID 11650493
Methyl N-[(1S)-1-[[[(2S)-2-benzyl-2-hydroxy-3-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-3-oxo-propyl]-[[4-(3-pyridyl)phenyl]methyl]amino]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11672001
Methyl [(1s)-1-({2-[(3s)-3-Benzyl-3-Hydroxy-4-{[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]amino}-4-Oxobutyl]-2-(4-Pyridin-2-Ylbenzyl)hydrazino}carbonyl)-2,2-Dimethylpropyl]carbamate
CID 44483192
5-[(5S)-2-Oxo-5-benzyl-3-(3-pyridylmethyl)imidazolidinyl](4S,2R)-N-((1S,2R)-2-hydroxyindanyl)-4-hydroxy-2-benzylpentanamide
CID 11753735
5-[(5S)-2-Oxo-5-benzyl-3-(4-pyridylmethyl)imidazolidinyl](4S,2R)-N-((1S,2R)-2-hydroxyindanyl)-4-hydroxy-2-benzylpentanamide
CID 16075411
Methyl ((S)-1-(2-(3-((3s,4s)-3-Benzyl-4-Hydroxy-1-((1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl)-2-Oxopyrrolidin-3-Yl)propyl)-2-(4-(Pyridin-4-Yl)benzyl)hydrazinyl)-3,3-Dimethyl-1-Oxobutan-2-Yl)carbamate
CID 56955952
(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 23644612
(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 44395483
(2R,4S)-2-benzyl-5-[(5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 44395484
methyl N-[(2S)-1-[2-[2-[(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 57342695
methyl N-[(2S)-1-[2-[2-[3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-4-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70683714

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 57342696) is methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YCLSTHVGDNJGRF-RUOSMJMBSA-N. The full InChI is InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 719.88 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(3R,4R)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]ethyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).