(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C142H192N16O17 — CID 158881626

IUPAC(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=CCN(C(=O)CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)OCCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H48N4O6.C36H49N3O3.C35H47N5O5.C35H48N4O3/c1-2-20-39(36(43)46-23-19-27-13-15-32(16-14-27)40(44)45)31-17-21-37(22-18-31)24-30-25-38(26-33(30)28-9-5-3-6-10-28)34(35(41)42)29-11-7-4-8-12-29;1-2-22-39(34(40)19-18-28-12-6-3-7-13-28)32-20-23-37(24-21-32)25-31-26-38(27-33(31)29-14-8-4-9-15-29)35(36(41)42)30-16-10-5-11-17-30;1-2-19-39(35(43)36-22-26-13-15-31(16-14-26)40(44)45)30-17-20-37(21-18-30)23-29-24-38(25-32(29)27-9-5-3-6-10-27)33(34(41)42)28-11-7-4-8-12-28;1-2-20-39(35(42)36-23-27-12-6-3-7-13-27)31-18-21-37(22-19-31)24-30-25-38(26-32(30)28-14-8-4-9-15-28)33(34(40)41)29-16-10-5-11-17-29/h2-3,5-6,9-10,13-16,29-31,33-34H,1,4,7-8,11-12,17-26H2,(H,41,42);2-4,6-9,12-15,30-33,35H,1,5,10-11,16-27H2,(H,41,42);2-3,5-6,9-10,13-16,28-30,32-33H,1,4,7-8,11-12,17-25H2,(H,36,43)(H,41,42);2-4,6-9,12-15,29-33H,1,5,10-11,16-26H2,(H,36,42)(H,40,41)/t30-,33+,34+;31-,33+,35+;29-,32+,33+;30-,32+,33+/m0000/s1
InChIKeyJDCDCDFXQWOUJY-HUNCHNMYSA-N
MW2395.19 g/mol
LogP22.93
Rot. Bonds48

About (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 158881626) has the molecular formula C142H192N16O17 and a molecular weight of 2395.19 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID158881626
Molecular FormulaC142H192N16O17
Molecular Weight2395.19 g/mol
Exact Mass2393.47
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=CCN(C(=O)CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)OCCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H48N4O6.C36H49N3O3.C35H47N5O5.C35H48N4O3/c1-2-20-39(36(43)46-23-19-27-13-15-32(16-14-27)40(44)45)31-17-21-37(22-18-31)24-30-25-38(26-33(30)28-9-5-3-6-10-28)34(35(41)42)29-11-7-4-8-12-29;1-2-22-39(34(40)19-18-28-12-6-3-7-13-28)32-20-23-37(24-21-32)25-31-26-38(27-33(31)29-14-8-4-9-15-29)35(36(41)42)30-16-10-5-11-17-30;1-2-19-39(35(43)36-22-26-13-15-31(16-14-26)40(44)45)30-17-20-37(21-18-30)23-29-24-38(25-32(29)27-9-5-3-6-10-27)33(34(41)42)28-11-7-4-8-12-28;1-2-20-39(35(42)36-23-27-12-6-3-7-13-27)31-18-21-37(22-19-31)24-30-25-38(26-32(30)28-14-8-4-9-15-28)33(34(40)41)29-16-10-5-11-17-29/h2-3,5-6,9-10,13-16,29-31,33-34H,1,4,7-8,11-12,17-26H2,(H,41,42);2-4,6-9,12-15,30-33,35H,1,5,10-11,16-27H2,(H,41,42);2-3,5-6,9-10,13-16,28-30,32-33H,1,4,7-8,11-12,17-25H2,(H,36,43)(H,41,42);2-4,6-9,12-15,29-33H,1,5,10-11,16-26H2,(H,36,42)(H,40,41)/t30-,33+,34+;31-,33+,35+;29-,32+,33+;30-,32+,33+/m0000/s1
InChIKeyJDCDCDFXQWOUJY-HUNCHNMYSA-N
XLogP22.93
TPSA375.93 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002395.19
LogP ≤ 522.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl-(2-methylcyclopropyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[2-(4-nitrophenyl)ethoxycarbonyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-[(4-nitrophenyl)methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(2-methylcyclopropyl)-(3-phenylpropanoyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 158421209
2-cyclohexyl-2-[3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 21341214
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl-[3-(4-nitrophenyl)propanoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 159126666
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895022
(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-oxopropyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3-oxo-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropanoyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 160841075
2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458244
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59894965
(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895070
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033194
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 158881626) is (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is C=CCN(C(=O)CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C=CCN(C(=O)OCCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is JDCDCDFXQWOUJY-HUNCHNMYSA-N. The full InChI is InChI=1S/C36H48N4O6.C36H49N3O3.C35H47N5O5.C35H48N4O3/c1-2-20-39(36(43)46-23-19-27-13-15-32(16-14-27)40(44)45)31-17-21-37(22-18-31)24-30-25-38(26-33(30)28-9-5-3-6-10-28)34(35(41)42)29-11-7-4-8-12-29;1-2-22-39(34(40)19-18-28-12-6-3-7-13-28)32-20-23-37(24-21-32)25-31-26-38(27-33(31)29-14-8-4-9-15-29)35(36(41)42)30-16-10-5-11-17-30;1-2-19-39(35(43)36-22-26-13-15-31(16-14-26)40(44)45)30-17-20-37(21-18-30)23-29-24-38(25-32(29)27-9-5-3-6-10-27)33(34(41)42)28-11-7-4-8-12-28;1-2-20-39(35(42)36-23-27-12-6-3-7-13-27)31-18-21-37(22-19-31)24-30-25-38(26-32(30)28-14-8-4-9-15-28)33(34(40)41)29-16-10-5-11-17-29/h2-3,5-6,9-10,13-16,29-31,33-34H,1,4,7-8,11-12,17-26H2,(H,41,42);2-4,6-9,12-15,30-33,35H,1,5,10-11,16-27H2,(H,41,42);2-3,5-6,9-10,13-16,28-30,32-33H,1,4,7-8,11-12,17-25H2,(H,36,43)(H,41,42);2-4,6-9,12-15,29-33H,1,5,10-11,16-26H2,(H,36,42)(H,40,41)/t30-,33+,34+;31-,33+,35+;29-,32+,33+;30-,32+,33+/m0000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2395.19 g/mol, XLogP of 22.93, 48 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158881626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).