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

C29H37Cl2FN4O4S — CID 142667108

IUPAC(2S)-2-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)[C@@H]2Cc1cccnc1.Cl.Cl
InChIInChI=1S/C29H35FN4O4S.2ClH/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);2*1H/t24-,26+,27+;;/m1../s1
InChIKeyKOIQVUKALTYFOE-YCJRRETCSA-N
MW627.61 g/mol
LogP4.31
Rot. Bonds12

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

(2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride (PubChem CID 142667108) has the molecular formula C29H37Cl2FN4O4S and a molecular weight of 627.61 g/mol. Its IUPAC name is (2S)-2-amino-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-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride
PubChem CID142667108
Molecular FormulaC29H37Cl2FN4O4S
Molecular Weight627.61 g/mol
Exact Mass626.19
IUPAC Name(2S)-2-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)[C@@H]2Cc1cccnc1.Cl.Cl
InChIInChI=1S/C29H35FN4O4S.2ClH/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);2*1H/t24-,26+,27+;;/m1../s1
InChIKeyKOIQVUKALTYFOE-YCJRRETCSA-N
XLogP4.31
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.61
LogP ≤ 54.31
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-amino-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-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride (CID 142667108) is (2S)-2-amino-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-amino-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-amino-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](N)CCCCNS(=O)(=O)c1ccccc1F)[C@@H]2Cc1cccnc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-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 KOIQVUKALTYFOE-YCJRRETCSA-N. The full InChI is InChI=1S/C29H35FN4O4S.2ClH/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);2*1H/t24-,26+,27+;;/m1../s1.
What are the key properties of (2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride?
(2S)-2-amino-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 627.61 g/mol, XLogP of 4.31, 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-[(1R,2S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 142667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).