(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide

C25H48N4O3 — CID 11744611

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide
SMILESCCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C25H48N4O3/c1-5-11-20(27-16-10-15-19-13-8-7-9-14-19)24(31)28-21(12-6-2)25(32)29-22(23(26)30)17-18(3)4/h18-22,27H,5-17H2,1-4H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1
InChIKeyJAIGSUZKOQFPSA-FKBYEOEOSA-N
MW452.68 g/mol
LogP3.41
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide (PubChem CID 11744611) has the molecular formula C25H48N4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide
PubChem CID11744611
Molecular FormulaC25H48N4O3
Molecular Weight452.68 g/mol
Exact Mass452.37
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide
SMILESCCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C25H48N4O3/c1-5-11-20(27-16-10-15-19-13-8-7-9-14-19)24(31)28-21(12-6-2)25(32)29-22(23(26)30)17-18(3)4/h18-22,27H,5-17H2,1-4H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1
InChIKeyJAIGSUZKOQFPSA-FKBYEOEOSA-N
XLogP3.41
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide (CID 11744611) is (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide is CCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide?
The InChIKey is JAIGSUZKOQFPSA-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H48N4O3/c1-5-11-20(27-16-10-15-19-13-8-7-9-14-19)24(31)28-21(12-6-2)25(32)29-22(23(26)30)17-18(3)4/h18-22,27H,5-17H2,1-4H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide has a molecular weight of 452.68 g/mol, XLogP of 3.41, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(3-cyclohexylpropylamino)pentanoyl]amino]pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 11744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).