(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide

C23H39N5O2 — CID 140547535

IUPAC(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide
SMILESCCN(CC)C(C)(C(=O)NC)C(CC1CCCCC1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H39N5O2/c1-5-28(6-2)23(3,22(30)25-4)19(14-17-10-8-7-9-11-17)21(29)27-16-18-12-13-20(24)26-15-18/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H2,24,26)(H,25,30)(H,27,29)
InChIKeySKLMTZPKGGKADT-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.71
Rot. Bonds10

About (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide (PubChem CID 140547535) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide.

Molecular Properties

Compound Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide
PubChem CID140547535
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide
SMILESCCN(CC)C(C)(C(=O)NC)C(CC1CCCCC1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H39N5O2/c1-5-28(6-2)23(3,22(30)25-4)19(14-17-10-8-7-9-11-17)21(29)27-16-18-12-13-20(24)26-15-18/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H2,24,26)(H,25,30)(H,27,29)
InChIKeySKLMTZPKGGKADT-UHFFFAOYSA-N
XLogP2.71
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide?
The IUPAC name of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide (CID 140547535) is (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide.
What is the SMILES notation for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide?
The canonical SMILES for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide is CCN(CC)C(C)(C(=O)NC)C(CC1CCCCC1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide?
The InChIKey is SKLMTZPKGGKADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-5-28(6-2)23(3,22(30)25-4)19(14-17-10-8-7-9-11-17)21(29)27-16-18-12-13-20(24)26-15-18/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H2,24,26)(H,25,30)(H,27,29).
What are the key properties of (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide?
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide has a molecular weight of 417.60 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide is sourced from PubChem (CID 140547535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).