methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate

C31H33BrN4O7S — CID 59056388

IUPACmethyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCCN(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O)S(=O)(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C31H33BrN4O7S/c1-43-30(39)19-36(44(41,42)25-10-8-21-13-24(32)9-7-22(21)14-25)27-5-3-11-33(31(27)40)18-29(38)34-15-20-12-23(17-34)26-4-2-6-28(37)35(26)16-20/h2,4,6-10,13-14,20,23,27H,3,5,11-12,15-19H2,1H3/t20-,23+,27+/m1/s1
InChIKeyWYFUGBLQTRHFAN-CGHRXAFASA-N
MW685.60 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate

methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate (PubChem CID 59056388) has the molecular formula C31H33BrN4O7S and a molecular weight of 685.60 g/mol. Its IUPAC name is methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate
PubChem CID59056388
Molecular FormulaC31H33BrN4O7S
Molecular Weight685.60 g/mol
Exact Mass684.13
IUPAC Namemethyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCCN(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O)S(=O)(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C31H33BrN4O7S/c1-43-30(39)19-36(44(41,42)25-10-8-21-13-24(32)9-7-22(21)14-25)27-5-3-11-33(31(27)40)18-29(38)34-15-20-12-23(17-34)26-4-2-6-28(37)35(26)16-20/h2,4,6-10,13-14,20,23,27H,3,5,11-12,15-19H2,1H3/t20-,23+,27+/m1/s1
InChIKeyWYFUGBLQTRHFAN-CGHRXAFASA-N
XLogP2.56
TPSA126.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.60
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate with MolForge

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Related Compounds

1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide
CID 91020200
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 142159105
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
CID 163075475
6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 142159036
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1R,9R)-11-[2-(2-phenylindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163025520
dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
CID 154808306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate (CID 59056388) is methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate is COC(=O)CN([C@H]1CCCN(CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O)S(=O)(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate?
The InChIKey is WYFUGBLQTRHFAN-CGHRXAFASA-N. The full InChI is InChI=1S/C31H33BrN4O7S/c1-43-30(39)19-36(44(41,42)25-10-8-21-13-24(32)9-7-22(21)14-25)27-5-3-11-33(31(27)40)18-29(38)34-15-20-12-23(17-34)26-4-2-6-28(37)35(26)16-20/h2,4,6-10,13-14,20,23,27H,3,5,11-12,15-19H2,1H3/t20-,23+,27+/m1/s1.
What are the key properties of methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate?
methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate has a molecular weight of 685.60 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 59056388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).