adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid

C35H46N2O6 — CID 70080520

IUPACadamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid
SMILESCCCCC(OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO6.C10H17N/c1-2-3-14-22(25(30)31)32-23(28)16-15-21(27)20(17-18-10-6-4-7-11-18)26-24(29)19-12-8-5-9-13-19;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h4-13,20,22H,2-3,14-17H2,1H3,(H,26,29)(H,30,31);7-9H,1-6,11H2/t20-,22?;/m0./s1
InChIKeyIVURPQJIZUIVHD-CNAJMHLNSA-N
MW590.76 g/mol
LogP5.48
Rot. Bonds13

About adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid

adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid (PubChem CID 70080520) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid.

Molecular Properties

Compound Nameadamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid
PubChem CID70080520
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Nameadamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid
SMILESCCCCC(OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO6.C10H17N/c1-2-3-14-22(25(30)31)32-23(28)16-15-21(27)20(17-18-10-6-4-7-11-18)26-24(29)19-12-8-5-9-13-19;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h4-13,20,22H,2-3,14-17H2,1H3,(H,26,29)(H,30,31);7-9H,1-6,11H2/t20-,22?;/m0./s1
InChIKeyIVURPQJIZUIVHD-CNAJMHLNSA-N
XLogP5.48
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid
CID 54354647
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid
CID 70079005
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
CID 58426253

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid?
The IUPAC name of adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid (CID 70080520) is adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid.
What is the SMILES notation for adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid?
The canonical SMILES for adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid is CCCCC(OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid?
The InChIKey is IVURPQJIZUIVHD-CNAJMHLNSA-N. The full InChI is InChI=1S/C25H29NO6.C10H17N/c1-2-3-14-22(25(30)31)32-23(28)16-15-21(27)20(17-18-10-6-4-7-11-18)26-24(29)19-12-8-5-9-13-19;11-10-4-7-1-8(5-10)3-9(2-7)6-10/h4-13,20,22H,2-3,14-17H2,1H3,(H,26,29)(H,30,31);7-9H,1-6,11H2/t20-,22?;/m0./s1.
What are the key properties of adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid?
adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid has a molecular weight of 590.76 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid is sourced from PubChem (CID 70080520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).