(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide

C24H37N5O3 — CID 127261898

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide
SMILESCOc1cc(NC(C)CCCN(C(=O)[C@H](C)N)[C@@H](CC(C)C)C(N)=O)c2ncccc2c1
InChIInChI=1S/C24H37N5O3/c1-15(2)12-21(23(26)30)29(24(31)17(4)25)11-7-8-16(3)28-20-14-19(32-5)13-18-9-6-10-27-22(18)20/h6,9-10,13-17,21,28H,7-8,11-12,25H2,1-5H3,(H2,26,30)/t16?,17-,21-/m0/s1
InChIKeyRIKNZZKYALMAOS-WURXZWLQSA-N
MW443.59 g/mol
LogP2.90
Rot. Bonds12

About (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide (PubChem CID 127261898) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide
PubChem CID127261898
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide
SMILESCOc1cc(NC(C)CCCN(C(=O)[C@H](C)N)[C@@H](CC(C)C)C(N)=O)c2ncccc2c1
InChIInChI=1S/C24H37N5O3/c1-15(2)12-21(23(26)30)29(24(31)17(4)25)11-7-8-16(3)28-20-14-19(32-5)13-18-9-6-10-27-22(18)20/h6,9-10,13-17,21,28H,7-8,11-12,25H2,1-5H3,(H2,26,30)/t16?,17-,21-/m0/s1
InChIKeyRIKNZZKYALMAOS-WURXZWLQSA-N
XLogP2.90
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide (CID 127261898) is (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide is COc1cc(NC(C)CCCN(C(=O)[C@H](C)N)[C@@H](CC(C)C)C(N)=O)c2ncccc2c1.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide?
The InChIKey is RIKNZZKYALMAOS-WURXZWLQSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-15(2)12-21(23(26)30)29(24(31)17(4)25)11-7-8-16(3)28-20-14-19(32-5)13-18-9-6-10-27-22(18)20/h6,9-10,13-17,21,28H,7-8,11-12,25H2,1-5H3,(H2,26,30)/t16?,17-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide has a molecular weight of 443.59 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide is sourced from PubChem (CID 127261898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).