methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C29H32N6O4 — CID 10119176

IUPACmethyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H32N6O4/c1-39-29(38)34-25(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(37)35-16-8-13-23(35)27(36)33-18-19-14-15-22(26(30)31)32-17-19/h2-7,9-12,14-15,17,23-25H,8,13,16,18H2,1H3,(H3,30,31)(H,33,36)(H,34,38)/t23-,25+/m0/s1
InChIKeyQCMLBGYSMMFAEB-UKILVPOCSA-N
MW528.61 g/mol
LogP2.53
Rot. Bonds9

About methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10119176) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID10119176
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Namemethyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)C(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H32N6O4/c1-39-29(38)34-25(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(37)35-16-8-13-23(35)27(36)33-18-19-14-15-22(26(30)31)32-17-19/h2-7,9-12,14-15,17,23-25H,8,13,16,18H2,1H3,(H3,30,31)(H,33,36)(H,34,38)/t23-,25+/m0/s1
InChIKeyQCMLBGYSMMFAEB-UKILVPOCSA-N
XLogP2.53
TPSA150.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]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

Apicidin
CID 6918328
(3s,6s,9s,12r)-6-[(1-Methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 467801
CR665
CID 25030387
Apicidin C
CID 9873674
2-((R)-1-((S)-2-(N-(6-Carbamimidoylpyridin-3-YL)methylcarbamoyl)-2H-pyrrol-1(5H)-YL)-3-cyclohexyl-1-oxopropan-2-ylamino)acetic acid
CID 9893177
1-(3-(N-(Methoxycarbonyl)amino)-3-phenylpropanoyl)-4-((2-methyl-3-pyridyl)cyanomethyl)piperazine
CID 3025824
N-[(1r)-2-[(1-{[({6-[amino(Imino)methyl]pyridin-3-Yl}methyl)amino]carbonyl}cyclopentyl)amino]-1-(Cyclohexylmethyl)-2-Oxoethyl]glycine
CID 11963489
(2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide
CID 146970182
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
CID 11576272
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616833
3-[[1-(3-Methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 10959141

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10119176) is methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)C(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is QCMLBGYSMMFAEB-UKILVPOCSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-39-29(38)34-25(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(37)35-16-8-13-23(35)27(36)33-18-19-14-15-22(26(30)31)32-17-19/h2-7,9-12,14-15,17,23-25H,8,13,16,18H2,1H3,(H3,30,31)(H,33,36)(H,34,38)/t23-,25+/m0/s1.
What are the key properties of methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 528.61 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10119176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).