2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C81H103F4N13O12S7 — CID 161410818

About 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 161410818) has the molecular formula C81H103F4N13O12S7 and a molecular weight of 1751.25 g/mol. Its IUPAC name is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 161410818
• Molecular Formula: C81H103F4N13O12S7
• Molecular Weight: 1751.25 g/mol
• Exact Mass: 1749.58
• IUPAC Name: 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S.S.S.S
• InChI: InChI=1S/C44H49F2N7O7.C30H27F2N5O.C7H13NO4.7H2S/c1-23(2)36(49-42(57)59-5)40(55)52-15-7-8-34(52)33-19-30(21-47-33)28-12-11-25-16-27(10-9-26(25)17-28)29-13-14-31-32(18-29)48-38(51-39(31)54)35-20-44(45,46)22-53(35)41(56)37(24(3)4)50-43(58)60-6;31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24;1-4(2)5(6(9)10)8-7(11)12-3;;;;;;;/h9-14,16-18,21,23-24,34-37H,7-8,15,19-20,22H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54);3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38);4-5H,1-3H3,(H,8,11)(H,9,10);7*1H2/t34-,35-,36-,37-;24-,27-;5-;;;;;;;/m000......./s1
• InChIKey: VVLCYPKGWQUWDP-MISIFYIHSA-N
• XLogP: 13.18
• TPSA: 333.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.25
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 161410818) is 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S.S.S.S.

What is the InChIKey of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is VVLCYPKGWQUWDP-MISIFYIHSA-N. The full InChI is InChI=1S/C44H49F2N7O7.C30H27F2N5O.C7H13NO4.7H2S/c1-23(2)36(49-42(57)59-5)40(55)52-15-7-8-34(52)33-19-30(21-47-33)28-12-11-25-16-27(10-9-26(25)17-28)29-13-14-31-32(18-29)48-38(51-39(31)54)35-20-44(45,46)22-53(35)41(56)37(24(3)4)50-43(58)60-6;31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24;1-4(2)5(6(9)10)8-7(11)12-3;;;;;;;/h9-14,16-18,21,23-24,34-37H,7-8,15,19-20,22H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54);3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38);4-5H,1-3H3,(H,8,11)(H,9,10);7*1H2/t34-,35-,36-,37-;24-,27-;5-;;;;;;;/m000......./s1.

What are the key properties of 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1751.25 g/mol, XLogP of 13.18, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 161410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).