[(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]-methylcarbamic acid

C54H69N9O8S — CID 87378732

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]-methylcarbamic 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](C(C)C)N(C)C(=O)O)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C54H69N9O8S/c1-32(2)46(59-52(66)71-9)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(69,70)31-45(63(44)39-24-22-38(23-25-39)54(5,6)7)37-20-16-35(17-21-37)41-29-56-49(58-41)43-13-11-27-62(43)51(65)47(33(3)4)60(8)53(67)68/h14-25,28-29,32-33,42-47H,10-13,26-27,30-31H2,1-9H3,(H,55,57)(H,56,58)(H,59,66)(H,67,68)/t42-,43-,44?,45?,46-,47-/m0/s1
InChIKeyVYJPZMOLTGSDEQ-UIOKHAARSA-N
MW1004.27 g/mol
LogP8.82
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]-methylcarbamic 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]-methylcarbamic acid (PubChem CID 87378732) has the molecular formula C54H69N9O8S and a molecular weight of 1004.27 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]-methylcarbamic 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]-methylcarbamic acid
PubChem CID87378732
Molecular FormulaC54H69N9O8S
Molecular Weight1004.27 g/mol
Exact Mass1003.50
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]-methylcarbamic 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](C(C)C)N(C)C(=O)O)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C54H69N9O8S/c1-32(2)46(59-52(66)71-9)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(69,70)31-45(63(44)39-24-22-38(23-25-39)54(5,6)7)37-20-16-35(17-21-37)41-29-56-49(58-41)43-13-11-27-62(43)51(65)47(33(3)4)60(8)53(67)68/h14-25,28-29,32-33,42-47H,10-13,26-27,30-31H2,1-9H3,(H,55,57)(H,56,58)(H,59,66)(H,67,68)/t42-,43-,44?,45?,46-,47-/m0/s1
InChIKeyVYJPZMOLTGSDEQ-UIOKHAARSA-N
XLogP8.82
TPSA214.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.27
LogP ≤ 58.82
H-Bond Donors ≤ 54
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]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-methylcarbamic 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]-methylcarbamic acid (CID 87378732) 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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic 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](C(C)C)N(C)C(=O)O)[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]-methylcarbamic acid?
The InChIKey is VYJPZMOLTGSDEQ-UIOKHAARSA-N. The full InChI is InChI=1S/C54H69N9O8S/c1-32(2)46(59-52(66)71-9)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(69,70)31-45(63(44)39-24-22-38(23-25-39)54(5,6)7)37-20-16-35(17-21-37)41-29-56-49(58-41)43-13-11-27-62(43)51(65)47(33(3)4)60(8)53(67)68/h14-25,28-29,32-33,42-47H,10-13,26-27,30-31H2,1-9H3,(H,55,57)(H,56,58)(H,59,66)(H,67,68)/t42-,43-,44?,45?,46-,47-/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]-methylcarbamic 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]-methylcarbamic acid has a molecular weight of 1004.27 g/mol, XLogP of 8.82, 13 rotatable bonds, 4 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]-methylcarbamic acid is sourced from PubChem (CID 87378732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).