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

C63H71N9O8 — CID 162072807

IUPACbenzyl 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
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3cccc(C)c3)C2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2)cc1
InChIInChI=1S/C32H36N4O4.C31H35N5O4/c1-21-7-6-10-26(17-21)27-15-16-28(18-27)31(38)35-22(2)30(37)34-19-23-11-13-25(14-12-23)29(33)36-32(39)40-20-24-8-4-3-5-9-24;1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-14,17,22,27-28H,15-16,18-20H2,1-2H3,(H,34,37)(H,35,38)(H2,33,36,39);3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t22-,27+,28+;21-,26-,27+/m00/s1
InChIKeyZBHWMOKJEUMKLX-HUXPZNCLSA-N
MW1082.32 g/mol
LogP8.46
Rot. Bonds18

About 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

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 (PubChem CID 162072807) has the molecular formula C63H71N9O8 and a molecular weight of 1082.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID162072807
Molecular FormulaC63H71N9O8
Molecular Weight1082.32 g/mol
Exact Mass1081.54
IUPAC Namebenzyl 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
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3cccc(C)c3)C2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2)cc1
InChIInChI=1S/C32H36N4O4.C31H35N5O4/c1-21-7-6-10-26(17-21)27-15-16-28(18-27)31(38)35-22(2)30(37)34-19-23-11-13-25(14-12-23)29(33)36-32(39)40-20-24-8-4-3-5-9-24;1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-14,17,22,27-28H,15-16,18-20H2,1-2H3,(H,34,37)(H,35,38)(H2,33,36,39);3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t22-,27+,28+;21-,26-,27+/m00/s1
InChIKeyZBHWMOKJEUMKLX-HUXPZNCLSA-N
XLogP8.46
TPSA252.79 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001082.32
LogP ≤ 58.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
CID 156653824
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
methyl (3R,5S)-5-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylate;hydrochloride
CID 156751070
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 156653749
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
[4-methyl-2-[[(2S)-1-oxo-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methylamino]propan-2-yl]carbamoyl]phenyl] pyrrolidine-1-carboxylate
CID 175306349
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
CID 159416327
(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888221
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@@H](c3cccc(C)c3)C2)cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CN2)cc1.
What is the InChIKey of 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?
The InChIKey is ZBHWMOKJEUMKLX-HUXPZNCLSA-N. The full InChI is InChI=1S/C32H36N4O4.C31H35N5O4/c1-21-7-6-10-26(17-21)27-15-16-28(18-27)31(38)35-22(2)30(37)34-19-23-11-13-25(14-12-23)29(33)36-32(39)40-20-24-8-4-3-5-9-24;1-20-7-6-10-25(15-20)26-16-27(33-18-26)30(38)35-21(2)29(37)34-17-22-11-13-24(14-12-22)28(32)36-31(39)40-19-23-8-4-3-5-9-23/h3-14,17,22,27-28H,15-16,18-20H2,1-2H3,(H,34,37)(H,35,38)(H2,33,36,39);3-15,21,26-27,33H,16-19H2,1-2H3,(H,34,37)(H,35,38)(H2,32,36,39)/t22-,27+,28+;21-,26-,27+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1082.32 g/mol, XLogP of 8.46, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162072807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).