(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

C25H48N4O5 — CID 23647295

IUPAC(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyYBUAWZQWIXYUFU-NQOGSSOHSA-N
MW484.68 g/mol
LogP1.88
Rot. Bonds16

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 23647295) has the molecular formula C25H48N4O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
PubChem CID23647295
Molecular FormulaC25H48N4O5
Molecular Weight484.68 g/mol
Exact Mass484.36
IUPAC Name(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyYBUAWZQWIXYUFU-NQOGSSOHSA-N
XLogP1.88
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide with MolForge

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Related Compounds

(2r,4s)-N-Butyl-4-[(2s,5s,7r)-2,7-Dimethyl-3,15-Dioxo-1,4-Diazacyclopentadecan-5-Yl]-4-Hydroxy-2-Methylbutanamide
CID 25163981
Macrocyclic peptidomimetic, 3h
CID 42636931
Macrocyclic peptidomimetic, 3d
CID 44143253
Trichogin A IV
CID 15886478
octanoyl-Aib-Gly-Val-Aib-Gly-Gly-Val-Aib-Gly-Ile-Leu-ol
CID 101638873
(4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R,3S,4S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid
CID 11330997
(2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-N,4-dimethylpentanamido]propanamido]-4-hydroxy-2,7-dimethyloctanamide
CID 23647296
(2r,4s,5s)-N-Butyl-4-Hydroxy-2,7-Dimethyl-5-{[n-(4-Methylpentanoyl)-L-Methionyl]amino}octanamide
CID 25163980
N-Acetyl-L-Leucyl-N-[(4s,5s,7r)-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctan-4-Yl]-L-Methioninamide
CID 45259043
Macrocyclic peptidomimetic, 3a
CID 44143251
Macrocyclic peptidomimetic, 3f
CID 44143255
Macrocyclic peptidomimetic, 3g
CID 44143256

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?
The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (CID 23647295) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.
What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?
The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?
The InChIKey is YBUAWZQWIXYUFU-NQOGSSOHSA-N. The full InChI is InChI=1S/C25H48N4O5/c1-9-10-11-26-23(32)17(6)14-22(31)20(12-15(2)3)29-24(33)18(7)27-25(34)21(13-16(4)5)28-19(8)30/h15-18,20-22,31H,9-14H2,1-8H3,(H,26,32)(H,27,34)(H,28,30)(H,29,33)/t17-,18+,20+,21+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 484.68 g/mol, XLogP of 1.88, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 23647295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).