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

C88H110N10O12S5 — CID 162033811

IUPAC(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane
SMILESCOC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1cc(=O)c2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)cc2[nH]1)C(C)C.O=c1cc(C2CCCN2)[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)cc3)ccc12.S.S.S.S.S
InChIInChI=1S/C47H54N6O7.C33H32N4O.C8H14O4.5H2S/c1-27(2)42(50-46(57)59-5)44(55)52-21-7-9-39(52)37-24-34(26-48-37)32-17-13-30(14-18-32)29-11-15-31(16-12-29)33-19-20-35-36(23-33)49-38(25-41(35)54)40-10-8-22-53(40)45(56)43(28(3)4)51-47(58)60-6;38-33-19-32(29-4-2-16-35-29)37-30-17-25(13-14-27(30)33)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26-18-31(36-20-26)28-3-1-15-34-28;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-28,39-40,42-43H,7-10,21-22,24H2,1-6H3,(H,49,54)(H,50,57)(H,51,58);5-14,17,19-20,28-29,34-35H,1-4,15-16,18H2,(H,37,38);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t39-,40?,42-,43-;28-,29?;6-;;;;;/m000...../s1
InChIKeyYWJNNNDRBUMVIK-YJGZTHCCSA-N
MW1660.24 g/mol
LogP15.16
Rot. Bonds20

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

(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane (PubChem CID 162033811) has the molecular formula C88H110N10O12S5 and a molecular weight of 1660.24 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane
PubChem CID162033811
Molecular FormulaC88H110N10O12S5
Molecular Weight1660.24 g/mol
Exact Mass1658.69
IUPAC Name(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane
SMILESCOC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1cc(=O)c2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)cc2[nH]1)C(C)C.O=c1cc(C2CCCN2)[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)cc3)ccc12.S.S.S.S.S
InChIInChI=1S/C47H54N6O7.C33H32N4O.C8H14O4.5H2S/c1-27(2)42(50-46(57)59-5)44(55)52-21-7-9-39(52)37-24-34(26-48-37)32-17-13-30(14-18-32)29-11-15-31(16-12-29)33-19-20-35-36(23-33)49-38(25-41(35)54)40-10-8-22-53(40)45(56)43(28(3)4)51-47(58)60-6;38-33-19-32(29-4-2-16-35-29)37-30-17-25(13-14-27(30)33)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26-18-31(36-20-26)28-3-1-15-34-28;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-28,39-40,42-43H,7-10,21-22,24H2,1-6H3,(H,49,54)(H,50,57)(H,51,58);5-14,17,19-20,28-29,34-35H,1-4,15-16,18H2,(H,37,38);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t39-,40?,42-,43-;28-,29?;6-;;;;;/m000...../s1
InChIKeyYWJNNNDRBUMVIK-YJGZTHCCSA-N
XLogP15.16
TPSA295.38 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001660.24
LogP ≤ 515.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane (CID 162033811) is (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane is COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1cc(=O)c2ccc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)cc2[nH]1)C(C)C.O=c1cc(C2CCCN2)[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6)C5)cc4)cc3)ccc12.S.S.S.S.S.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane?
The InChIKey is YWJNNNDRBUMVIK-YJGZTHCCSA-N. The full InChI is InChI=1S/C47H54N6O7.C33H32N4O.C8H14O4.5H2S/c1-27(2)42(50-46(57)59-5)44(55)52-21-7-9-39(52)37-24-34(26-48-37)32-17-13-30(14-18-32)29-11-15-31(16-12-29)33-19-20-35-36(23-33)49-38(25-41(35)54)40-10-8-22-53(40)45(56)43(28(3)4)51-47(58)60-6;38-33-19-32(29-4-2-16-35-29)37-30-17-25(13-14-27(30)33)23-9-5-21(6-10-23)22-7-11-24(12-8-22)26-18-31(36-20-26)28-3-1-15-34-28;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-28,39-40,42-43H,7-10,21-22,24H2,1-6H3,(H,49,54)(H,50,57)(H,51,58);5-14,17,19-20,28-29,34-35H,1-4,15-16,18H2,(H,37,38);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t39-,40?,42-,43-;28-,29?;6-;;;;;/m000...../s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane?
(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane has a molecular weight of 1660.24 g/mol, XLogP of 15.16, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;2-pyrrolidin-2-yl-7-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-quinolin-4-one;sulfane is sourced from PubChem (CID 162033811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).