(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate

C114H115Cl4N23O17 — CID 160719046

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(C)=O)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CCc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)N1CCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1.COC(=O)N1CCCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C29H31ClN6O5.C29H26ClN5O3.C28H29ClN6O5.C28H29ClN6O4/c1-19(37)22-7-5-20(6-8-22)15-27(38)25(14-21-4-3-13-35(17-21)29(40)41-2)32-28(39)12-9-23-16-24(30)10-11-26(23)36-18-31-33-34-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-18(36)21-5-3-19(4-6-21)14-26(37)24(13-20-11-12-34(16-20)28(39)40-2)31-27(38)10-7-22-15-23(29)8-9-25(22)35-17-30-32-33-35;1-18(36)22-5-3-20(4-6-22)14-27(38)25(13-21-11-12-34(16-21)19(2)37)31-28(39)10-7-23-15-24(29)8-9-26(23)35-17-30-32-33-35/h5-12,16,18,21,25H,3-4,13-15,17H2,1-2H3,(H,32,39);2-8,10-13,15-16,18-19,26H,9,14,17H2,1H3,(H,32,38);3-10,15,17,20,24H,11-14,16H2,1-2H3,(H,31,38);3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,31,39)/b12-9+;16-12+;2*10-7+/t21?,25-;26-;20?,24-;21?,25-/m0000/s1
InChIKeyRSVYKNZSHCWOIF-YKXXJOSRSA-N
MW2221.13 g/mol
LogP14.55
Rot. Bonds41

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate (PubChem CID 160719046) has the molecular formula C114H115Cl4N23O17 and a molecular weight of 2221.13 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate
PubChem CID160719046
Molecular FormulaC114H115Cl4N23O17
Molecular Weight2221.13 g/mol
Exact Mass2217.76
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(C)=O)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CCc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)N1CCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1.COC(=O)N1CCCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C29H31ClN6O5.C29H26ClN5O3.C28H29ClN6O5.C28H29ClN6O4/c1-19(37)22-7-5-20(6-8-22)15-27(38)25(14-21-4-3-13-35(17-21)29(40)41-2)32-28(39)12-9-23-16-24(30)10-11-26(23)36-18-31-33-34-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-18(36)21-5-3-19(4-6-21)14-26(37)24(13-20-11-12-34(16-20)28(39)40-2)31-27(38)10-7-22-15-23(29)8-9-25(22)35-17-30-32-33-35;1-18(36)22-5-3-20(4-6-22)14-27(38)25(13-21-11-12-34(16-21)19(2)37)31-28(39)10-7-23-15-24(29)8-9-26(23)35-17-30-32-33-35/h5-12,16,18,21,25H,3-4,13-15,17H2,1-2H3,(H,32,39);2-8,10-13,15-16,18-19,26H,9,14,17H2,1H3,(H,32,38);3-10,15,17,20,24H,11-14,16H2,1-2H3,(H,31,38);3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,31,39)/b12-9+;16-12+;2*10-7+/t21?,25-;26-;20?,24-;21?,25-/m0000/s1
InChIKeyRSVYKNZSHCWOIF-YKXXJOSRSA-N
XLogP14.55
TPSA506.75 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002221.13
LogP ≤ 514.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate (CID 160719046) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate is CC(=O)c1ccc(CC(=O)[C@H](CC2CCN(C(C)=O)C2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CCc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.COC(=O)N1CCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1.COC(=O)N1CCCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Cc2ccc(C(C)=O)cc2)C1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate?
The InChIKey is RSVYKNZSHCWOIF-YKXXJOSRSA-N. The full InChI is InChI=1S/C29H31ClN6O5.C29H26ClN5O3.C28H29ClN6O5.C28H29ClN6O4/c1-19(37)22-7-5-20(6-8-22)15-27(38)25(14-21-4-3-13-35(17-21)29(40)41-2)32-28(39)12-9-23-16-24(30)10-11-26(23)36-18-31-33-34-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-18(36)21-5-3-19(4-6-21)14-26(37)24(13-20-11-12-34(16-20)28(39)40-2)31-27(38)10-7-22-15-23(29)8-9-25(22)35-17-30-32-33-35;1-18(36)22-5-3-20(4-6-22)14-27(38)25(13-21-11-12-34(16-21)19(2)37)31-28(39)10-7-23-15-24(29)8-9-26(23)35-17-30-32-33-35/h5-12,16,18,21,25H,3-4,13-15,17H2,1-2H3,(H,32,39);2-8,10-13,15-16,18-19,26H,9,14,17H2,1H3,(H,32,38);3-10,15,17,20,24H,11-14,16H2,1-2H3,(H,31,38);3-10,15,17,21,25H,11-14,16H2,1-2H3,(H,31,39)/b12-9+;16-12+;2*10-7+/t21?,25-;26-;20?,24-;21?,25-/m0000/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate has a molecular weight of 2221.13 g/mol, XLogP of 14.55, 41 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160719046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).