methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate

C54H69N9O8S — CID 59617088

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[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)70-8)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(68,69)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)60-53(67)71-9/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,60,67)/t42-,43?,44?,45?,46-,47-/m0/s1
InChIKeyJGHQUZMBGVIXMG-KDXFWFPZSA-N
MW1004.27 g/mol
LogP8.57
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate (PubChem CID 59617088) has the molecular formula C54H69N9O8S and a molecular weight of 1004.27 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate
PubChem CID59617088
Molecular FormulaC54H69N9O8S
Molecular Weight1004.27 g/mol
Exact Mass1003.50
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[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)70-8)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(68,69)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)60-53(67)71-9/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,60,67)/t42-,43?,44?,45?,46-,47-/m0/s1
InChIKeyJGHQUZMBGVIXMG-KDXFWFPZSA-N
XLogP8.57
TPSA212.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.27
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate (CID 59617088) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(C3CS(=O)(=O)CC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate?
The InChIKey is JGHQUZMBGVIXMG-KDXFWFPZSA-N. The full InChI is InChI=1S/C54H69N9O8S/c1-32(2)46(59-52(66)70-8)50(64)61-26-10-12-42(61)48-55-28-40(57-48)34-14-18-36(19-15-34)44-30-72(68,69)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)60-53(67)71-9/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,60,67)/t42-,43?,44?,45?,46-,47-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate has a molecular weight of 1004.27 g/mol, XLogP of 8.57, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(4-tert-butylphenyl)-5-[4-[2-[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]carbamate is sourced from PubChem (CID 59617088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).