(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide

C24H45N3O4 — CID 25163981

IUPAC(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1
InChIKeyZUIGWVKXPZANDI-MJCUULBUSA-N
MW439.64 g/mol
LogP3.05
Rot. Bonds7

About (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide

(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide (PubChem CID 25163981) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide
PubChem CID25163981
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Name(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1
InChIKeyZUIGWVKXPZANDI-MJCUULBUSA-N
XLogP3.05
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Macrocyclic peptidomimetic, 3h
CID 42636931
Macrocyclic peptidomimetic, 3d
CID 44143253
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide
CID 11090097
Rencofilstat
CID 134812041
(2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)ethyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide
CID 11169672
(2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}cyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide
CID 11227663
(1R,2R)-N-butyl-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentane-1-carboxamide
CID 11307634
(2R,4S,5S)-N-butyl-5-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]propanamido]-4-hydroxy-2,7-dimethyloctanamide
CID 23647295
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide?
The IUPAC name of (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide (CID 25163981) is (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide.
What is the SMILES notation for (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide?
The canonical SMILES for (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide?
The InChIKey is ZUIGWVKXPZANDI-MJCUULBUSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide?
(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide has a molecular weight of 439.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide is sourced from PubChem (CID 25163981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).