(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide

C27H49N7O4 — CID 162408771

IUPAC(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCCCn1cc(CCCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C27H49N7O4/c1-8-33(9-2)27(38)25(20(5)6)30-23(36)15-11-13-17-34-18-22(31-32-34)14-10-12-16-28-26(37)24(19(3)4)29-21(7)35/h18-20,24-25H,8-17H2,1-7H3,(H,28,37)(H,29,35)(H,30,36)/t24-,25-/m0/s1
InChIKeyRJTJDLUFPGBUQB-DQEYMECFSA-N
MW535.73 g/mol
LogP2.06
Rot. Bonds18

About (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide

(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide (PubChem CID 162408771) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide
PubChem CID162408771
Molecular FormulaC27H49N7O4
Molecular Weight535.73 g/mol
Exact Mass535.38
IUPAC Name(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCCCn1cc(CCCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C27H49N7O4/c1-8-33(9-2)27(38)25(20(5)6)30-23(36)15-11-13-17-34-18-22(31-32-34)14-10-12-16-28-26(37)24(19(3)4)29-21(7)35/h18-20,24-25H,8-17H2,1-7H3,(H,28,37)(H,29,35)(H,30,36)/t24-,25-/m0/s1
InChIKeyRJTJDLUFPGBUQB-DQEYMECFSA-N
XLogP2.06
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 52.06
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-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide (CID 162408771) is (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide is CCN(CC)C(=O)[C@@H](NC(=O)CCCCn1cc(CCCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide?
The InChIKey is RJTJDLUFPGBUQB-DQEYMECFSA-N. The full InChI is InChI=1S/C27H49N7O4/c1-8-33(9-2)27(38)25(20(5)6)30-23(36)15-11-13-17-34-18-22(31-32-34)14-10-12-16-28-26(37)24(19(3)4)29-21(7)35/h18-20,24-25H,8-17H2,1-7H3,(H,28,37)(H,29,35)(H,30,36)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide has a molecular weight of 535.73 g/mol, XLogP of 2.06, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide is sourced from PubChem (CID 162408771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).