methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C45H60N8O7S4 — CID 160697474

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 160697474) has the molecular formula C45H60N8O7S4 and a molecular weight of 953.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 160697474
• Molecular Formula: C45H60N8O7S4
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5c(=O)[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)[nH]1)C(C)C.S.S.S.S
• InChI: InChI=1S/C45H52N8O7.4H2S/c1-25(2)37(49-44(57)59-5)42(55)52-21-7-9-35(52)39-46-24-34(48-39)30-17-15-28(16-18-30)27-11-13-29(14-12-27)31-19-20-32-33(23-31)47-40(51-41(32)54)36-10-8-22-53(36)43(56)38(26(3)4)50-45(58)60-6;;;;/h11-20,23-26,35-38H,7-10,21-22H2,1-6H3,(H,46,48)(H,49,57)(H,50,58)(H,47,51,54);4*1H2/t35-,36-,37-,38-;;;;/m0..../s1
• InChIKey: RQEJGKQAZWKHBP-JORUEKGWSA-N
• XLogP: 7.19
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 160697474) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5c(=O)[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)[nH]1)C(C)C.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is RQEJGKQAZWKHBP-JORUEKGWSA-N. The full InChI is InChI=1S/C45H52N8O7.4H2S/c1-25(2)37(49-44(57)59-5)42(55)52-21-7-9-35(52)39-46-24-34(48-39)30-17-15-28(16-18-30)27-11-13-29(14-12-27)31-19-20-32-33(23-31)47-40(51-41(32)54)36-10-8-22-53(36)43(56)38(26(3)4)50-45(58)60-6;;;;/h11-20,23-26,35-38H,7-10,21-22H2,1-6H3,(H,46,48)(H,49,57)(H,50,58)(H,47,51,54);4*1H2/t35-,36-,37-,38-;;;;/m0..../s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 953.29 g/mol, XLogP of 7.19, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 160697474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).