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

C29H35FN4O4S — CID 58665107

IUPAC(2S)-2-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)C2Cc1cccnc1
InChIInChI=1S/C29H35FN4O4S/c1-38-22-12-13-23-21(18-22)11-14-27(24(23)17-20-7-6-15-32-19-20)34-29(35)26(31)9-4-5-16-33-39(36,37)28-10-3-2-8-25(28)30/h2-3,6-8,10,12-13,15,18-19,24,26-27,33H,4-5,9,11,14,16-17,31H2,1H3,(H,34,35)/t24?,26-,27?/m0/s1
InChIKeyKESVXMZYIKLTCT-UYYAODIZSA-N
MW554.69 g/mol
LogP3.46
Rot. Bonds12

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

(2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (PubChem CID 58665107) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is (2S)-2-amino-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-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
PubChem CID58665107
Molecular FormulaC29H35FN4O4S
Molecular Weight554.69 g/mol
Exact Mass554.24
IUPAC Name(2S)-2-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)C2Cc1cccnc1
InChIInChI=1S/C29H35FN4O4S/c1-38-22-12-13-23-21(18-22)11-14-27(24(23)17-20-7-6-15-32-19-20)34-29(35)26(31)9-4-5-16-33-39(36,37)28-10-3-2-8-25(28)30/h2-3,6-8,10,12-13,15,18-19,24,26-27,33H,4-5,9,11,14,16-17,31H2,1H3,(H,34,35)/t24?,26-,27?/m0/s1
InChIKeyKESVXMZYIKLTCT-UYYAODIZSA-N
XLogP3.46
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-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-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide (CID 58665107) is (2S)-2-amino-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-amino-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-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)C2Cc1cccnc1.
What is the InChIKey of (2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
The InChIKey is KESVXMZYIKLTCT-UYYAODIZSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-38-22-12-13-23-21(18-22)11-14-27(24(23)17-20-7-6-15-32-19-20)34-29(35)26(31)9-4-5-16-33-39(36,37)28-10-3-2-8-25(28)30/h2-3,6-8,10,12-13,15,18-19,24,26-27,33H,4-5,9,11,14,16-17,31H2,1H3,(H,34,35)/t24?,26-,27?/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide?
(2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide has a molecular weight of 554.69 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide is sourced from PubChem (CID 58665107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).