(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide

C29H48N4O4 — CID 177405208

IUPAC(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
SMILESCCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(=O)NCCCCCC
InChIInChI=1S/C29H48N4O4/c1-5-7-9-14-20-30-25(34)19-18-24(28(36)31-21-15-10-8-6-2)32-29(37)26(22(3)4)33-27(35)23-16-12-11-13-17-23/h11-13,16-17,22,24,26H,5-10,14-15,18-21H2,1-4H3,(H,30,34)(H,31,36)(H,32,37)(H,33,35)/t24-,26-/m1/s1
InChIKeyZIAVXCRVWHDKOU-AOYPEHQESA-N
MW516.73 g/mol
LogP4.10
Rot. Bonds19

About (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide

(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide (PubChem CID 177405208) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
PubChem CID177405208
Molecular FormulaC29H48N4O4
Molecular Weight516.73 g/mol
Exact Mass516.37
IUPAC Name(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide
SMILESCCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(=O)NCCCCCC
InChIInChI=1S/C29H48N4O4/c1-5-7-9-14-20-30-25(34)19-18-24(28(36)31-21-15-10-8-6-2)32-29(37)26(22(3)4)33-27(35)23-16-12-11-13-17-23/h11-13,16-17,22,24,26H,5-10,14-15,18-21H2,1-4H3,(H,30,34)(H,31,36)(H,32,37)(H,33,35)/t24-,26-/m1/s1
InChIKeyZIAVXCRVWHDKOU-AOYPEHQESA-N
XLogP4.10
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 54.10
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

N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
2-benzamido-6-(docosa-4,7,10,13,16-pentaenoylamino)hexanoic acid
CID 123765118
(4S)-5-(hexylamino)-5-oxo-4-[(9-oxofluorene-2-carbonyl)amino]pentanoic acid
CID 68703753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide?
The IUPAC name of (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide (CID 177405208) is (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide?
The canonical SMILES for (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide is CCCCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)c1ccccc1)C(C)C)C(=O)NCCCCCC.
What is the InChIKey of (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide?
The InChIKey is ZIAVXCRVWHDKOU-AOYPEHQESA-N. The full InChI is InChI=1S/C29H48N4O4/c1-5-7-9-14-20-30-25(34)19-18-24(28(36)31-21-15-10-8-6-2)32-29(37)26(22(3)4)33-27(35)23-16-12-11-13-17-23/h11-13,16-17,22,24,26H,5-10,14-15,18-21H2,1-4H3,(H,30,34)(H,31,36)(H,32,37)(H,33,35)/t24-,26-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide?
(2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide has a molecular weight of 516.73 g/mol, XLogP of 4.10, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-N,N'-dihexylpentanediamide is sourced from PubChem (CID 177405208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).