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

C31H37FN4O5S — CID 58665105

IUPAC(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
SMILESCOc1ccc2c(c1)CCC(NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)C2Cc1cccnc1
InChIInChI=1S/C31H37FN4O5S/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)/t26?,28?,29-/m0/s1
InChIKeyVIGGQDLOUBNGAB-VAVIJBCFSA-N
MW596.73 g/mol
LogP3.64
Rot. Bonds13

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

(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (PubChem CID 58665105) has the molecular formula C31H37FN4O5S and a molecular weight of 596.73 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
PubChem CID58665105
Molecular FormulaC31H37FN4O5S
Molecular Weight596.73 g/mol
Exact Mass596.25
IUPAC Name(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
SMILESCOc1ccc2c(c1)CCC(NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)C2Cc1cccnc1
InChIInChI=1S/C31H37FN4O5S/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)/t26?,28?,29-/m0/s1
InChIKeyVIGGQDLOUBNGAB-VAVIJBCFSA-N
XLogP3.64
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (CID 58665105) is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide is COc1ccc2c(c1)CCC(NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O)C2Cc1cccnc1.
What is the InChIKey of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The InChIKey is VIGGQDLOUBNGAB-VAVIJBCFSA-N. The full InChI is InChI=1S/C31H37FN4O5S/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)/t26?,28?,29-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide has a molecular weight of 596.73 g/mol, XLogP of 3.64, 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-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide is sourced from PubChem (CID 58665105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).