tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

C123H116Cl5N28O13+ — CID 159666120

IUPACtert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C2C(c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](CO)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(Cc1ccc2c(c1)C=NC2)[C@@H]1[C@H](c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-[n+]1cnn[nH]1
InChIInChI=1S/C33H33ClN6O4.C32H28Cl2N8O3.C31H27ClN6O2.C27H27ClN8O4/c1-33(2,3)44-32(43)23-11-15-26(16-12-23)36-31(42)30-27(22-8-5-4-6-9-22)10-7-19-39(30)29(41)18-13-24-20-25(34)14-17-28(24)40-21-35-37-38-40;1-45-32(44)36-24-13-9-21(10-14-24)28-30(34)38-31(37-28)29-25(20-6-3-2-4-7-20)8-5-17-41(29)27(43)16-11-22-18-23(33)12-15-26(22)42-19-35-39-40-42;32-26-11-12-28(38-20-34-35-36-38)23(17-26)10-13-30(40)37-14-4-7-27(22-5-2-1-3-6-22)31(37)29(39)16-21-8-9-24-18-33-19-25(24)15-21;1-40-27(39)31-21-8-4-17(5-9-21)22-14-29-26(32-22)25-19(15-37)3-2-12-35(25)24(38)11-6-18-13-20(28)7-10-23(18)36-16-30-33-34-36/h4-6,8-9,11-18,20-21,27,30H,7,10,19H2,1-3H3,(H,36,42);2-4,6-7,9-16,18-19,25,29H,5,8,17H2,1H3,(H,36,44)(H,37,38);1-3,5-6,8-13,15,17,19-20,27,31H,4,7,14,16,18H2;4-11,13-14,16,19,25,37H,2-3,12,15H2,1H3,(H,29,32)(H,31,39)/p+1/b18-13+;16-11+;13-10+;11-6+/t;25-,29-;27-,31-;19-,25-/m.100/s1
InChIKeyMTKNDRZXYSXWSO-IZQVOVKDSA-O
MW2371.73 g/mol
LogP20.53
Rot. Bonds28

About tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 159666120) has the molecular formula C123H116Cl5N28O13+ and a molecular weight of 2371.73 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID159666120
Molecular FormulaC123H116Cl5N28O13+
Molecular Weight2371.73 g/mol
Exact Mass2367.77
IUPAC Nametert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C2C(c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](CO)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(Cc1ccc2c(c1)C=NC2)[C@@H]1[C@H](c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-[n+]1cnn[nH]1
InChIInChI=1S/C33H33ClN6O4.C32H28Cl2N8O3.C31H27ClN6O2.C27H27ClN8O4/c1-33(2,3)44-32(43)23-11-15-26(16-12-23)36-31(42)30-27(22-8-5-4-6-9-22)10-7-19-39(30)29(41)18-13-24-20-25(34)14-17-28(24)40-21-35-37-38-40;1-45-32(44)36-24-13-9-21(10-14-24)28-30(34)38-31(37-28)29-25(20-6-3-2-4-7-20)8-5-17-41(29)27(43)16-11-22-18-23(33)12-15-26(22)42-19-35-39-40-42;32-26-11-12-28(38-20-34-35-36-38)23(17-26)10-13-30(40)37-14-4-7-27(22-5-2-1-3-6-22)31(37)29(39)16-21-8-9-24-18-33-19-25(24)15-21;1-40-27(39)31-21-8-4-17(5-9-21)22-14-29-26(32-22)25-19(15-37)3-2-12-35(25)24(38)11-6-18-13-20(28)7-10-23(18)36-16-30-33-34-36/h4-6,8-9,11-18,20-21,27,30H,7,10,19H2,1-3H3,(H,36,42);2-4,6-7,9-16,18-19,25,29H,5,8,17H2,1H3,(H,36,44)(H,37,38);1-3,5-6,8-13,15,17,19-20,27,31H,4,7,14,16,18H2;4-11,13-14,16,19,25,37H,2-3,12,15H2,1H3,(H,29,32)(H,31,39)/p+1/b18-13+;16-11+;13-10+;11-6+/t;25-,29-;27-,31-;19-,25-/m.100/s1
InChIKeyMTKNDRZXYSXWSO-IZQVOVKDSA-O
XLogP20.53
TPSA496.57 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002371.73
LogP ≤ 520.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 123556055
methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate
CID 123321026
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 123852146
4-[[1-[(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid
CID 122447628
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one
CID 123586620
methyl N-[4-[2-[(2S,3S,5S)-5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-(4-methylpiperidin-1-yl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)
CID 161255083
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66939050
tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate
CID 122531901
[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 118007612
methyl N-[(9R,10S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9,10-bis(hydroxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 139208065
methyl N-[4-[2-[2-chloro-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]phenyl]carbamate
CID 147353906
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66939135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 159666120) is tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)c1ccc(NC(=O)C2C(c3ccccc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](CO)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@H]3[C@@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(Cc1ccc2c(c1)C=NC2)[C@@H]1[C@H](c2ccccc2)CCCN1C(=O)/C=C/c1cc(Cl)ccc1-[n+]1cnn[nH]1.
What is the InChIKey of tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is MTKNDRZXYSXWSO-IZQVOVKDSA-O. The full InChI is InChI=1S/C33H33ClN6O4.C32H28Cl2N8O3.C31H27ClN6O2.C27H27ClN8O4/c1-33(2,3)44-32(43)23-11-15-26(16-12-23)36-31(42)30-27(22-8-5-4-6-9-22)10-7-19-39(30)29(41)18-13-24-20-25(34)14-17-28(24)40-21-35-37-38-40;1-45-32(44)36-24-13-9-21(10-14-24)28-30(34)38-31(37-28)29-25(20-6-3-2-4-7-20)8-5-17-41(29)27(43)16-11-22-18-23(33)12-15-26(22)42-19-35-39-40-42;32-26-11-12-28(38-20-34-35-36-38)23(17-26)10-13-30(40)37-14-4-7-27(22-5-2-1-3-6-22)31(37)29(39)16-21-8-9-24-18-33-19-25(24)15-21;1-40-27(39)31-21-8-4-17(5-9-21)22-14-29-26(32-22)25-19(15-37)3-2-12-35(25)24(38)11-6-18-13-20(28)7-10-23(18)36-16-30-33-34-36/h4-6,8-9,11-18,20-21,27,30H,7,10,19H2,1-3H3,(H,36,42);2-4,6-7,9-16,18-19,25,29H,5,8,17H2,1H3,(H,36,44)(H,37,38);1-3,5-6,8-13,15,17,19-20,27,31H,4,7,14,16,18H2;4-11,13-14,16,19,25,37H,2-3,12,15H2,1H3,(H,29,32)(H,31,39)/p+1/b18-13+;16-11+;13-10+;11-6+/t;25-,29-;27-,31-;19-,25-/m.100/s1.
What are the key properties of tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 2371.73 g/mol, XLogP of 20.53, 28 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoate;(E)-3-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-1-[(2S,3S)-2-[2-(1H-isoindol-5-yl)acetyl]-3-phenylpiperidin-1-yl]prop-2-en-1-one;methyl N-[4-[5-chloro-2-[(2R,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[2-[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 159666120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).