tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C98H94Cl6N26O10 — CID 91272914

About tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91272914) has the molecular formula C98H94Cl6N26O10 and a molecular weight of 2008.72 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 91272914
• Molecular Formula: C98H94Cl6N26O10
• Molecular Weight: 2008.72 g/mol
• Exact Mass: 2004.58
• IUPAC Name: tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C33H35Cl2N9O4.C33H30Cl2N8O4.C32H29Cl2N9O2/c1-19-5-7-20(8-6-19)29-30(35)39-31(38-29)25(15-28(46)42-16-24-14-23(42)17-43(24)32(47)48-33(2,3)4)37-27(45)12-9-21-13-22(34)10-11-26(21)44-18-36-40-41-44;1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43;1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43/h5-13,18,23-25H,14-17H2,1-4H3,(H,37,45)(H,38,39);3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39);4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39)/b12-9+;14-7+;11-8+/t23-,24-,25-;27-;25-,26?/m000/s1
• InChIKey: FNYNCYBHPXNQFY-VDEUYJNDSA-N
• XLogP: 16.06
• TPSA: 425.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.72
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91272914) is tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(C)cc4)c(Cl)[nH]3)C2)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is FNYNCYBHPXNQFY-VDEUYJNDSA-N. The full InChI is InChI=1S/C33H35Cl2N9O4.C33H30Cl2N8O4.C32H29Cl2N9O2/c1-19-5-7-20(8-6-19)29-30(35)39-31(38-29)25(15-28(46)42-16-24-14-23(42)17-43(24)32(47)48-33(2,3)4)37-27(45)12-9-21-13-22(34)10-11-26(21)44-18-36-40-41-44;1-20-3-5-21(6-4-20)31-32(35)39-33(38-31)27(16-30(45)42-17-26(18-42)47-25-11-9-24(46-2)10-12-25)37-29(44)14-7-22-15-23(34)8-13-28(22)43-19-36-40-41-43;1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43/h5-13,18,23-25H,14-17H2,1-4H3,(H,37,45)(H,38,39);3-15,19,26-27H,16-18H2,1-2H3,(H,37,44)(H,38,39);4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39)/b12-9+;14-7+;11-8+/t23-,24-,25-;27-;25-,26?/m000/s1.

What are the key properties of tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 2008.72 g/mol, XLogP of 16.06, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91272914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).