(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide

C26H46N6O4 — CID 139251446

IUPAC(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
SMILESCCC(CC)C(=O)[C@@H](NC(=O)CCCn1cc(CCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C26H46N6O4/c1-8-20(9-2)25(35)23(17(3)4)29-22(34)13-11-15-32-16-21(30-31-32)12-10-14-27-26(36)24(18(5)6)28-19(7)33/h16-18,20,23-24H,8-15H2,1-7H3,(H,27,36)(H,28,33)(H,29,34)/t23-,24-/m0/s1
InChIKeyAVSYOMLEKPXREJ-ZEQRLZLVSA-N
MW506.69 g/mol
LogP2.41
Rot. Bonds17

About (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide

(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide (PubChem CID 139251446) has the molecular formula C26H46N6O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
PubChem CID139251446
Molecular FormulaC26H46N6O4
Molecular Weight506.69 g/mol
Exact Mass506.36
IUPAC Name(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
SMILESCCC(CC)C(=O)[C@@H](NC(=O)CCCn1cc(CCCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C26H46N6O4/c1-8-20(9-2)25(35)23(17(3)4)29-22(34)13-11-15-32-16-21(30-31-32)12-10-14-27-26(36)24(18(5)6)28-19(7)33/h16-18,20,23-24H,8-15H2,1-7H3,(H,27,36)(H,28,33)(H,29,34)/t23-,24-/m0/s1
InChIKeyAVSYOMLEKPXREJ-ZEQRLZLVSA-N
XLogP2.41
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 52.41
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-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-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-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide (CID 139251446) is (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide is CCC(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-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
The InChIKey is AVSYOMLEKPXREJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H46N6O4/c1-8-20(9-2)25(35)23(17(3)4)29-22(34)13-11-15-32-16-21(30-31-32)12-10-14-27-26(36)24(18(5)6)28-19(7)33/h16-18,20,23-24H,8-15H2,1-7H3,(H,27,36)(H,28,33)(H,29,34)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide has a molecular weight of 506.69 g/mol, XLogP of 2.41, 17 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-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide is sourced from PubChem (CID 139251446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).