3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C84H104Cl2N10O12S5 — CID 158165945

About 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 158165945) has the molecular formula C84H104Cl2N10O12S5 and a molecular weight of 1677.05 g/mol. Its IUPAC name is 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 158165945
• Molecular Formula: C84H104Cl2N10O12S5
• Molecular Weight: 1677.05 g/mol
• Exact Mass: 1674.58
• IUPAC Name: 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)ccc2c(=O)c1Cl)C(C)C.O=c1c(Cl)c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S.S
• InChI: InChI=1S/C45H51ClN6O7.C31H29ClN4O.C8H14O4.5H2S/c1-24(2)38(49-44(56)58-5)42(54)51-17-7-9-35(51)34-22-31(23-47-34)29-14-13-26-19-28(12-11-27(26)20-29)30-15-16-32-33(21-30)48-40(37(46)41(32)53)36-10-8-18-52(36)43(55)39(25(3)4)50-45(57)59-6;32-29-30(26-4-2-12-34-26)36-27-15-22(9-10-24(27)31(29)37)20-6-5-19-14-21(8-7-18(19)13-20)23-16-28(35-17-23)25-3-1-11-33-25;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-16,19-21,23-25,35-36,38-39H,7-10,17-18,22H2,1-6H3,(H,48,53)(H,49,56)(H,50,57);5-10,13-15,17,25-26,33-34H,1-4,11-12,16H2,(H,36,37);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t35-,36?,38-,39-;25-,26?;6-;;;;;/m000...../s1
• InChIKey: FWVNWYPGQPDNDB-IUIVPYNOSA-N
• XLogP: 15.44
• TPSA: 295.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.05
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 158165945) is 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-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 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)ccc2c(=O)c1Cl)C(C)C.O=c1c(Cl)c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S.S.

What is the InChIKey of 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is FWVNWYPGQPDNDB-IUIVPYNOSA-N. The full InChI is InChI=1S/C45H51ClN6O7.C31H29ClN4O.C8H14O4.5H2S/c1-24(2)38(49-44(56)58-5)42(54)51-17-7-9-35(51)34-22-31(23-47-34)29-14-13-26-19-28(12-11-27(26)20-29)30-15-16-32-33(21-30)48-40(37(46)41(32)53)36-10-8-18-52(36)43(55)39(25(3)4)50-45(57)59-6;32-29-30(26-4-2-12-34-26)36-27-15-22(9-10-24(27)31(29)37)20-6-5-19-14-21(8-7-18(19)13-20)23-16-28(35-17-23)25-3-1-11-33-25;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-16,19-21,23-25,35-36,38-39H,7-10,17-18,22H2,1-6H3,(H,48,53)(H,49,56)(H,50,57);5-10,13-15,17,25-26,33-34H,1-4,11-12,16H2,(H,36,37);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t35-,36?,38-,39-;25-,26?;6-;;;;;/m000...../s1.

What are the key properties of 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-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 1677.05 g/mol, XLogP of 15.44, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-chloro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-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 158165945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).