(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H39N3O4S — CID 18346108

IUPAC(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C24H39N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h15-16,19,22,27H,1-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyTUKHMWYVKVFEJD-QFIPXVFZSA-N
MW465.66 g/mol
LogP4.28
Rot. Bonds13

About (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 18346108) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID18346108
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C24H39N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h15-16,19,22,27H,1-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyTUKHMWYVKVFEJD-QFIPXVFZSA-N
XLogP4.28
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483602
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-2-[[(2S,6R)-2,6-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483482
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404
(2S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-[(2,2,6,6-tetramethyloxane-4-carbonyl)amino]nonanoic acid
CID 146483428
(2S)-2-[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483705
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
2-[[6-(difluoromethyl)pyrimidin-4-yl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483390
2-[[(3R)-3-methyloxolane-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483645
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 18346108) is (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is TUKHMWYVKVFEJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H39N3O4S/c28-24(29)22(27-32(30,31)18-19-10-5-4-6-11-19)14-8-3-1-2-7-13-21-16-15-20-12-9-17-25-23(20)26-21/h15-16,19,22,27H,1-14,17-18H2,(H,25,26)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 465.66 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethylsulfonylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 18346108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).