[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C53H67N9O8S — CID 87571032

IUPAC[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C53H67N9O8S/c1-31(2)45(58-51(65)66)49(63)60-25-9-11-41(60)47-54-27-39(56-47)33-13-17-35(18-14-33)43-29-71(68,69)30-44(62(43)38-23-21-37(22-24-38)53(5,6)7)36-19-15-34(16-20-36)40-28-55-48(57-40)42-12-10-26-61(42)50(64)46(32(3)4)59-52(67)70-8/h13-24,27-28,31-32,41-46,58H,9-12,25-26,29-30H2,1-8H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)/t41-,42-,43?,44?,45-,46-/m0/s1
InChIKeyCHHNPLMBNKGULZ-IFKMSRSKSA-N
MW990.24 g/mol
LogP8.48
Rot. Bonds13

About [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87571032) has the molecular formula C53H67N9O8S and a molecular weight of 990.24 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID87571032
Molecular FormulaC53H67N9O8S
Molecular Weight990.24 g/mol
Exact Mass989.48
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C53H67N9O8S/c1-31(2)45(58-51(65)66)49(63)60-25-9-11-41(60)47-54-27-39(56-47)33-13-17-35(18-14-33)43-29-71(68,69)30-44(62(43)38-23-21-37(22-24-38)53(5,6)7)36-19-15-34(16-20-36)40-28-55-48(57-40)42-12-10-26-61(42)50(64)46(32(3)4)59-52(67)70-8/h13-24,27-28,31-32,41-46,58H,9-12,25-26,29-30H2,1-8H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)/t41-,42-,43?,44?,45-,46-/m0/s1
InChIKeyCHHNPLMBNKGULZ-IFKMSRSKSA-N
XLogP8.48
TPSA223.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.24
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87571032) is [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is CHHNPLMBNKGULZ-IFKMSRSKSA-N. The full InChI is InChI=1S/C53H67N9O8S/c1-31(2)45(58-51(65)66)49(63)60-25-9-11-41(60)47-54-27-39(56-47)33-13-17-35(18-14-33)43-29-71(68,69)30-44(62(43)38-23-21-37(22-24-38)53(5,6)7)36-19-15-34(16-20-36)40-28-55-48(57-40)42-12-10-26-61(42)50(64)46(32(3)4)59-52(67)70-8/h13-24,27-28,31-32,41-46,58H,9-12,25-26,29-30H2,1-8H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)/t41-,42-,43?,44?,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 990.24 g/mol, XLogP of 8.48, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87571032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).