methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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

C46H60N6O7S3 — CID 159977242

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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)N1CCCCC1c1cc(=O)c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)cc2[nH]1)C(C)C.S.S.S
InChIInChI=1S/C46H54N6O7.3H2S/c1-26(2)41(49-45(56)58-5)43(54)51-18-8-7-10-39(51)37-24-40(53)34-17-16-32(22-35(34)48-37)30-13-12-29-21-31(15-14-28(29)20-30)33-23-36(47-25-33)38-11-9-19-52(38)44(55)42(27(3)4)50-46(57)59-6;;;/h12-17,20-22,24-27,38-39,41-42H,7-11,18-19,23H2,1-6H3,(H,48,53)(H,49,56)(H,50,57);3*1H2/t38-,39?,41-,42-;;;/m0.../s1
InChIKeyOFHSJWSNOVRBJS-REWPAYCZSA-N
MW905.22 g/mol
LogP7.68
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 159977242) has the molecular formula C46H60N6O7S3 and a molecular weight of 905.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 CID159977242
Molecular FormulaC46H60N6O7S3
Molecular Weight905.22 g/mol
Exact Mass904.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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)N1CCCCC1c1cc(=O)c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)cc2[nH]1)C(C)C.S.S.S
InChIInChI=1S/C46H54N6O7.3H2S/c1-26(2)41(49-45(56)58-5)43(54)51-18-8-7-10-39(51)37-24-40(53)34-17-16-32(22-35(34)48-37)30-13-12-29-21-31(15-14-28(29)20-30)33-23-36(47-25-33)38-11-9-19-52(38)44(55)42(27(3)4)50-46(57)59-6;;;/h12-17,20-22,24-27,38-39,41-42H,7-11,18-19,23H2,1-6H3,(H,48,53)(H,49,56)(H,50,57);3*1H2/t38-,39?,41-,42-;;;/m0.../s1
InChIKeyOFHSJWSNOVRBJS-REWPAYCZSA-N
XLogP7.68
TPSA162.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.22
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 159977242) is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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)N1CCCCC1c1cc(=O)c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)cc2[nH]1)C(C)C.S.S.S.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 OFHSJWSNOVRBJS-REWPAYCZSA-N. The full InChI is InChI=1S/C46H54N6O7.3H2S/c1-26(2)41(49-45(56)58-5)43(54)51-18-8-7-10-39(51)37-24-40(53)34-17-16-32(22-35(34)48-37)30-13-12-29-21-31(15-14-28(29)20-30)33-23-36(47-25-33)38-11-9-19-52(38)44(55)42(27(3)4)50-46(57)59-6;;;/h12-17,20-22,24-27,38-39,41-42H,7-11,18-19,23H2,1-6H3,(H,48,53)(H,49,56)(H,50,57);3*1H2/t38-,39?,41-,42-;;;/m0.../s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 905.22 g/mol, XLogP of 7.68, 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-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-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 159977242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).