(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide

C25H45N7O4 — CID 101403926

IUPAC(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCCn1cc(CCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C25H45N7O4/c1-8-31(9-2)25(36)23(18(5)6)28-21(34)13-11-15-32-16-20(29-30-32)12-10-14-26-24(35)22(17(3)4)27-19(7)33/h16-18,22-23H,8-15H2,1-7H3,(H,26,35)(H,27,33)(H,28,34)/t22-,23-/m0/s1
InChIKeyUCVHDPCLYPIXBJ-GOTSBHOMSA-N
MW507.68 g/mol
LogP1.28
Rot. Bonds16

About (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide

(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide (PubChem CID 101403926) has the molecular formula C25H45N7O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
PubChem CID101403926
Molecular FormulaC25H45N7O4
Molecular Weight507.68 g/mol
Exact Mass507.35
IUPAC Name(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCCn1cc(CCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C25H45N7O4/c1-8-31(9-2)25(36)23(18(5)6)28-21(34)13-11-15-32-16-20(29-30-32)12-10-14-26-24(35)22(17(3)4)27-19(7)33/h16-18,22-23H,8-15H2,1-7H3,(H,26,35)(H,27,33)(H,28,34)/t22-,23-/m0/s1
InChIKeyUCVHDPCLYPIXBJ-GOTSBHOMSA-N
XLogP1.28
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide (CID 101403926) is (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide is CCN(CC)C(=O)[C@@H](NC(=O)CCCn1cc(CCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The InChIKey is UCVHDPCLYPIXBJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H45N7O4/c1-8-31(9-2)25(36)23(18(5)6)28-21(34)13-11-15-32-16-20(29-30-32)12-10-14-26-24(35)22(17(3)4)27-19(7)33/h16-18,22-23H,8-15H2,1-7H3,(H,26,35)(H,27,33)(H,28,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide has a molecular weight of 507.68 g/mol, XLogP of 1.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide is sourced from PubChem (CID 101403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).