methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C45H60N6O7S4 — CID 158033255

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc3c2)C1)C(C)C.S.S.S.S
InChIInChI=1S/C45H52N6O7.4H2S/c1-25(2)40(48-44(55)57-5)42(53)50-17-7-9-37(50)35-22-32(24-46-35)30-14-13-27-19-29(12-11-28(27)20-30)31-15-16-34-33(21-31)39(52)23-36(47-34)38-10-8-18-51(38)43(54)41(26(3)4)49-45(56)58-6;;;;/h11-16,19-21,24-26,37-38,40-41H,7-10,17-18,22-23H2,1-6H3,(H,48,55)(H,49,56);4*1H2/t37-,38-,40-,41-;;;;/m0..../s1
InChIKeyFHLACSRYMSHCRY-JXVPAECJSA-N
MW925.28 g/mol
LogP7.55
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 158033255) has the molecular formula C45H60N6O7S4 and a molecular weight of 925.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
PubChem CID158033255
Molecular FormulaC45H60N6O7S4
Molecular Weight925.28 g/mol
Exact Mass924.34
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(c4)C(=O)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc3c2)C1)C(C)C.S.S.S.S
InChIInChI=1S/C45H52N6O7.4H2S/c1-25(2)40(48-44(55)57-5)42(53)50-17-7-9-37(50)35-22-32(24-46-35)30-14-13-27-19-29(12-11-28(27)20-30)31-15-16-34-33(21-31)39(52)23-36(47-34)38-10-8-18-51(38)43(54)41(26(3)4)49-45(56)58-6;;;;/h11-16,19-21,24-26,37-38,40-41H,7-10,17-18,22-23H2,1-6H3,(H,48,55)(H,49,56);4*1H2/t37-,38-,40-,41-;;;;/m0..../s1
InChIKeyFHLACSRYMSHCRY-JXVPAECJSA-N
XLogP7.55
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.28
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 158033255) is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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(c4)C(=O)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc3c2)C1)C(C)C.S.S.S.S.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The InChIKey is FHLACSRYMSHCRY-JXVPAECJSA-N. The full InChI is InChI=1S/C45H52N6O7.4H2S/c1-25(2)40(48-44(55)57-5)42(53)50-17-7-9-37(50)35-22-32(24-46-35)30-14-13-27-19-29(12-11-28(27)20-30)31-15-16-34-33(21-31)39(52)23-36(47-34)38-10-8-18-51(38)43(54)41(26(3)4)49-45(56)58-6;;;;/h11-16,19-21,24-26,37-38,40-41H,7-10,17-18,22-23H2,1-6H3,(H,48,55)(H,49,56);4*1H2/t37-,38-,40-,41-;;;;/m0..../s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 925.28 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinolin-6-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 158033255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).