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

C45H57ClN6O7S3 — CID 157116547

IUPACmethyl 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
SMILESCOC(=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.S.S.S
InChIInChI=1S/C45H51ClN6O7.3H2S/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;;;/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);3*1H2/t35-,36?,38-,39-;;;/m0.../s1
InChIKeyAHLYOTZTXGTIDT-JRNWQHOKSA-N
MW925.64 g/mol
LogP7.94
Rot. Bonds10

About 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

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 157116547) has the molecular formula C45H57ClN6O7S3 and a molecular weight of 925.64 g/mol. Its IUPAC name is 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 Namemethyl 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 CID157116547
Molecular FormulaC45H57ClN6O7S3
Molecular Weight925.64 g/mol
Exact Mass924.31
IUPAC Namemethyl 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
SMILESCOC(=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.S.S.S
InChIInChI=1S/C45H51ClN6O7.3H2S/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;;;/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);3*1H2/t35-,36?,38-,39-;;;/m0.../s1
InChIKeyAHLYOTZTXGTIDT-JRNWQHOKSA-N
XLogP7.94
TPSA162.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.64
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 157116547) is 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 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 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)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.S.S.S.
What is the InChIKey of 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 AHLYOTZTXGTIDT-JRNWQHOKSA-N. The full InChI is InChI=1S/C45H51ClN6O7.3H2S/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;;;/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);3*1H2/t35-,36?,38-,39-;;;/m0.../s1.
What are the key properties of 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?
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 925.64 g/mol, XLogP of 7.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157116547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).