[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate

C32H35N5O6 — CID 175306349

IUPAC[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(C)ccc2OC(=O)N2CCCC2)cc1
InChIInChI=1S/C32H35N5O6/c1-21-10-15-27(43-32(41)37-16-6-7-17-37)26(18-21)30(39)35-22(2)29(38)34-19-23-11-13-25(14-12-23)28(33)36-31(40)42-20-24-8-4-3-5-9-24/h3-5,8-15,18,22H,6-7,16-17,19-20H2,1-2H3,(H,34,38)(H,35,39)(H2,33,36,40)/t22-/m0/s1
InChIKeyVMLODVYFAVTPAG-QFIPXVFZSA-N
MW585.66 g/mol
LogP4.28
Rot. Bonds9

About [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate

[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 175306349) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID175306349
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(C)ccc2OC(=O)N2CCCC2)cc1
InChIInChI=1S/C32H35N5O6/c1-21-10-15-27(43-32(41)37-16-6-7-17-37)26(18-21)30(39)35-22(2)29(38)34-19-23-11-13-25(14-12-23)28(33)36-31(40)42-20-24-8-4-3-5-9-24/h3-5,8-15,18,22H,6-7,16-17,19-20H2,1-2H3,(H,34,38)(H,35,39)(H2,33,36,40)/t22-/m0/s1
InChIKeyVMLODVYFAVTPAG-QFIPXVFZSA-N
XLogP4.28
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate 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

tert-butyl (2R,4R)-4-(3-methylphenyl)-2-[[1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175306394
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 140513391
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-(4-methylbenzoyl)benzamide
CID 60571715
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
3-methyl-N-[1-oxo-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methylamino]propan-2-yl]benzamide
CID 55883848
1-ethoxycarbonyloxyethyl 4-[[2-methoxy-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173363266
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate (CID 175306349) is [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(C)ccc2OC(=O)N2CCCC2)cc1.
What is the InChIKey of [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is VMLODVYFAVTPAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-21-10-15-27(43-32(41)37-16-6-7-17-37)26(18-21)30(39)35-22(2)29(38)34-19-23-11-13-25(14-12-23)28(33)36-31(40)42-20-24-8-4-3-5-9-24/h3-5,8-15,18,22H,6-7,16-17,19-20H2,1-2H3,(H,34,38)(H,35,39)(H2,33,36,40)/t22-/m0/s1.
What are the key properties of [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate?
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 585.66 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 175306349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).