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)

C113H116Cl3F3N28O9 — CID 161255083

IUPACmethyl 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)
SMILESCOC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccc(F)cc4)C[C@H](N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/2C38H39ClFN9O3.C37H38ClFN10O3/c2*1-24-15-17-47(18-16-24)31-20-32(25-3-9-29(40)10-4-25)36(37-41-21-33(44-37)26-5-11-30(12-6-26)43-38(51)52-2)48(22-31)35(50)14-7-27-19-28(39)8-13-34(27)49-23-42-45-46-49;1-52-37(51)43-29-10-4-24(5-11-29)32-20-41-36(44-32)35-31(23-2-8-27(39)9-3-23)19-30(47-16-14-28(40)15-17-47)21-48(35)34(50)13-6-25-18-26(38)7-12-33(25)49-22-42-45-46-49/h2*3-14,19,21,23-24,31-32,36H,15-18,20,22H2,1-2H3,(H,41,44)(H,43,51);2-13,18,20,22,28,30-31,35H,14-17,19,21,40H2,1H3,(H,41,44)(H,43,51)/b2*14-7+;13-6+/t;;30-,31-,35-/m..0/s1
InChIKeyVBUMRZSBWOXOGR-ANNWPYENSA-N
MW2173.71 g/mol
LogP19.37
Rot. Bonds24

About 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)

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) (PubChem CID 161255083) has the molecular formula C113H116Cl3F3N28O9 and a molecular weight of 2173.71 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namemethyl 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)
PubChem CID161255083
Molecular FormulaC113H116Cl3F3N28O9
Molecular Weight2173.71 g/mol
Exact Mass2170.85
IUPAC Namemethyl 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)
SMILESCOC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccc(F)cc4)C[C@H](N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/2C38H39ClFN9O3.C37H38ClFN10O3/c2*1-24-15-17-47(18-16-24)31-20-32(25-3-9-29(40)10-4-25)36(37-41-21-33(44-37)26-5-11-30(12-6-26)43-38(51)52-2)48(22-31)35(50)14-7-27-19-28(39)8-13-34(27)49-23-42-45-46-49;1-52-37(51)43-29-10-4-24(5-11-29)32-20-41-36(44-32)35-31(23-2-8-27(39)9-3-23)19-30(47-16-14-28(40)15-17-47)21-48(35)34(50)13-6-25-18-26(38)7-12-33(25)49-22-42-45-46-49/h2*3-14,19,21,23-24,31-32,36H,15-18,20,22H2,1-2H3,(H,41,44)(H,43,51);2-13,18,20,22,28,30-31,35H,14-17,19,21,40H2,1H3,(H,41,44)(H,43,51)/b2*14-7+;13-6+/t;;30-,31-,35-/m..0/s1
InChIKeyVBUMRZSBWOXOGR-ANNWPYENSA-N
XLogP19.37
TPSA428.50 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.71
LogP ≤ 519.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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-[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
4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid
CID 123940115
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
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
(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 118007812
4-[[5-(4-amino-3-methylpiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]piperidine-2-carbonyl]amino]benzoic acid
CID 151236626
methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 122632636
methyl N-[(10R,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123667970
methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 77408287

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(C)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccc(F)cc4)C[C@H](N4CCC(N)CC4)CN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.
What is the InChIKey of 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)?
The InChIKey is VBUMRZSBWOXOGR-ANNWPYENSA-N. The full InChI is InChI=1S/2C38H39ClFN9O3.C37H38ClFN10O3/c2*1-24-15-17-47(18-16-24)31-20-32(25-3-9-29(40)10-4-25)36(37-41-21-33(44-37)26-5-11-30(12-6-26)43-38(51)52-2)48(22-31)35(50)14-7-27-19-28(39)8-13-34(27)49-23-42-45-46-49;1-52-37(51)43-29-10-4-24(5-11-29)32-20-41-36(44-32)35-31(23-2-8-27(39)9-3-23)19-30(47-16-14-28(40)15-17-47)21-48(35)34(50)13-6-25-18-26(38)7-12-33(25)49-22-42-45-46-49/h2*3-14,19,21,23-24,31-32,36H,15-18,20,22H2,1-2H3,(H,41,44)(H,43,51);2-13,18,20,22,28,30-31,35H,14-17,19,21,40H2,1H3,(H,41,44)(H,43,51)/b2*14-7+;13-6+/t;;30-,31-,35-/m..0/s1.
What are the key properties of 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)?
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) has a molecular weight of 2173.71 g/mol, XLogP of 19.37, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161255083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).