(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride

C31H39Cl2FN4O5S — CID 142667106

IUPAC(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride
SMILESCOc1ccc2c(c1)CC[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)[C@@H]2Cc1cccnc1.Cl.Cl
InChIInChI=1S/C31H37FN4O5S.2ClH/c1-21(37)35-29(10-5-6-17-34-42(39,40)30-11-4-3-9-27(30)32)31(38)36-28-15-12-23-19-24(41-2)13-14-25(23)26(28)18-22-8-7-16-33-20-22;;/h3-4,7-9,11,13-14,16,19-20,26,28-29,34H,5-6,10,12,15,17-18H2,1-2H3,(H,35,37)(H,36,38);2*1H/t26-,28+,29+;;/m1../s1
InChIKeyJXTMTJTXSNGPDZ-YGPDPXTASA-N
MW669.65 g/mol
LogP4.48
Rot. Bonds13

About (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride

(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride (PubChem CID 142667106) has the molecular formula C31H39Cl2FN4O5S and a molecular weight of 669.65 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride
PubChem CID142667106
Molecular FormulaC31H39Cl2FN4O5S
Molecular Weight669.65 g/mol
Exact Mass668.20
IUPAC Name(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride
SMILESCOc1ccc2c(c1)CC[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)[C@@H]2Cc1cccnc1.Cl.Cl
InChIInChI=1S/C31H37FN4O5S.2ClH/c1-21(37)35-29(10-5-6-17-34-42(39,40)30-11-4-3-9-27(30)32)31(38)36-28-15-12-23-19-24(41-2)13-14-25(23)26(28)18-22-8-7-16-33-20-22;;/h3-4,7-9,11,13-14,16,19-20,26,28-29,34H,5-6,10,12,15,17-18H2,1-2H3,(H,35,37)(H,36,38);2*1H/t26-,28+,29+;;/m1../s1
InChIKeyJXTMTJTXSNGPDZ-YGPDPXTASA-N
XLogP4.48
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.65
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride?
The IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride (CID 142667106) is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride?
The canonical SMILES for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride is COc1ccc2c(c1)CC[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)[C@@H]2Cc1cccnc1.Cl.Cl.
What is the InChIKey of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride?
The InChIKey is JXTMTJTXSNGPDZ-YGPDPXTASA-N. The full InChI is InChI=1S/C31H37FN4O5S.2ClH/c1-21(37)35-29(10-5-6-17-34-42(39,40)30-11-4-3-9-27(30)32)31(38)36-28-15-12-23-19-24(41-2)13-14-25(23)26(28)18-22-8-7-16-33-20-22;;/h3-4,7-9,11,13-14,16,19-20,26,28-29,34H,5-6,10,12,15,17-18H2,1-2H3,(H,35,37)(H,36,38);2*1H/t26-,28+,29+;;/m1../s1.
What are the key properties of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride?
(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride has a molecular weight of 669.65 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 142667106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).