(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide

C25H48N4O5 — CID 45273241

IUPAC(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
SMILESCCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C25H48N4O5/c1-7-33-14-8-10-29(21(6)30)23(18-20(4)5)25(32)27-22(17-19(2)3)24(31)26-9-11-28-12-15-34-16-13-28/h19-20,22-23H,7-18H2,1-6H3,(H,26,31)(H,27,32)/t22-,23-/m0/s1
InChIKeyKBZNRIRXODBQRN-GOTSBHOMSA-N
MW484.68 g/mol
LogP1.66
Rot. Bonds16

About (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide

(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide (PubChem CID 45273241) has the molecular formula C25H48N4O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
PubChem CID45273241
Molecular FormulaC25H48N4O5
Molecular Weight484.68 g/mol
Exact Mass484.36
IUPAC Name(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
SMILESCCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C25H48N4O5/c1-7-33-14-8-10-29(21(6)30)23(18-20(4)5)25(32)27-22(17-19(2)3)24(31)26-9-11-28-12-15-34-16-13-28/h19-20,22-23H,7-18H2,1-6H3,(H,26,31)(H,27,32)/t22-,23-/m0/s1
InChIKeyKBZNRIRXODBQRN-GOTSBHOMSA-N
XLogP1.66
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 51.66
H-Bond Donors ≤ 52
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-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide (CID 45273241) is (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide is CCOCCCN(C(C)=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide?
The InChIKey is KBZNRIRXODBQRN-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H48N4O5/c1-7-33-14-8-10-29(21(6)30)23(18-20(4)5)25(32)27-22(17-19(2)3)24(31)26-9-11-28-12-15-34-16-13-28/h19-20,22-23H,7-18H2,1-6H3,(H,26,31)(H,27,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide?
(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide has a molecular weight of 484.68 g/mol, XLogP of 1.66, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide is sourced from PubChem (CID 45273241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).