(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride

C85H120ClN7O11 — CID 159224108

IUPAC(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride
SMILESCCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](N)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl
InChIInChI=1S/C30H42N2O4.C29H41N3O4.C26H36N2O3.ClH/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5;1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30;1-4-20-11-8-9-15-24(20)30-16-10-12-21-17-23(31-22-13-6-5-7-14-22)18-28(21)26(29)25(27)19(2)3;/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33);6-10,12,14-16,20-21,23,25,27H,5,11,13,17-19,30H2,1-4H3,(H,31,33);5-9,11,13-15,19,21,23,25H,4,10,12,16-18,27H2,1-3H3;1H/t24-,26+,28+;21-,23+,25-,27-;21-,23+,25+;/m101./s1
InChIKeyWQBVACNBGMHZDJ-MBPDMDRLSA-N
MW1451.39 g/mol
LogP14.06
Rot. Bonds34

About (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride

(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride (PubChem CID 159224108) has the molecular formula C85H120ClN7O11 and a molecular weight of 1451.39 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride
PubChem CID159224108
Molecular FormulaC85H120ClN7O11
Molecular Weight1451.39 g/mol
Exact Mass1449.87
IUPAC Name(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride
SMILESCCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](N)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl
InChIInChI=1S/C30H42N2O4.C29H41N3O4.C26H36N2O3.ClH/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5;1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30;1-4-20-11-8-9-15-24(20)30-16-10-12-21-17-23(31-22-13-6-5-7-14-22)18-28(21)26(29)25(27)19(2)3;/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33);6-10,12,14-16,20-21,23,25,27H,5,11,13,17-19,30H2,1-4H3,(H,31,33);5-9,11,13-15,19,21,23,25H,4,10,12,16-18,27H2,1-3H3;1H/t24-,26+,28+;21-,23+,25-,27-;21-,23+,25+;/m101./s1
InChIKeyWQBVACNBGMHZDJ-MBPDMDRLSA-N
XLogP14.06
TPSA226.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.39
LogP ≤ 514.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-[4-(2-benzylphenoxy)piperidin-1-yl]propanoylamino]-3-methylbutanamide
CID 168282610
cyclo[Leu-D-Tyr(Bn)-Pro-Val-D-Orn-Leu-D-Tyr(Bn)-Pro-Val-Orn]
CID 155510351
benzyl N-[1-[[1-[4-[2-[[2-[[2-[[1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]pyrrolidin-3-yl]-[2-(4-fluorophenoxy)ethyl]amino]-2-oxoethyl]amino]-2-oxoacetyl]amino]acetyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]propan-2-yl]-N-methylcarbamate
CID 90745894
(2S)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-1-methyl-4-methylidenepyrrolidine-2-carboxamide;(2S,4S)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-1-methyl-4-phenoxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-1-methyl-4-phenoxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-cyclohexyl-2-oxopropyl]-1-methyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 160647364
tert-butyl (2S)-2,6-bis[[(2S)-2-[3-[2-[2-[2-[[(2S)-3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[[3-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoate
CID 138962264
(2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
CID 139038147
(2S)-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11007256
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 22840068
(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 54766748
(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-3-[6-[(2R,3S)-4-[(2S)-2-[[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide
CID 57720947
(2S)-2-aminochloranuidyl-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 58533391
N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 58533393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride (CID 159224108) is (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride is CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](N)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C.CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride?
The InChIKey is WQBVACNBGMHZDJ-MBPDMDRLSA-N. The full InChI is InChI=1S/C30H42N2O4.C29H41N3O4.C26H36N2O3.ClH/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5;1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30;1-4-20-11-8-9-15-24(20)30-16-10-12-21-17-23(31-22-13-6-5-7-14-22)18-28(21)26(29)25(27)19(2)3;/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33);6-10,12,14-16,20-21,23,25,27H,5,11,13,17-19,30H2,1-4H3,(H,31,33);5-9,11,13-15,19,21,23,25H,4,10,12,16-18,27H2,1-3H3;1H/t24-,26+,28+;21-,23+,25-,27-;21-,23+,25+;/m101./s1.
What are the key properties of (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride?
(2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 1451.39 g/mol, XLogP of 14.06, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methylbutan-1-one;(2S)-2-amino-N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 159224108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).