N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide

C25H43N3O5 — CID 10004699

IUPACN-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKeyHCEVFKSMFFEYMG-WKDRNLAYSA-N
MW465.64 g/mol
LogP2.49
Rot. Bonds17

About N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide

N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide (PubChem CID 10004699) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
PubChem CID10004699
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC NameN-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
InChIInChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKeyHCEVFKSMFFEYMG-WKDRNLAYSA-N
XLogP2.49
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
CID 70314993
N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
CID 70001352
N-[(2S,4S,5S,7S)-4-amino-7-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
CID 22874069
N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 44517740
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
N-[(5R)-4-amino-5-hydroxy-8-methyl-7-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 70001351
N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
CID 68623318
4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid
CID 67715707

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide (CID 10004699) is N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC.
What is the InChIKey of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The InChIKey is HCEVFKSMFFEYMG-WKDRNLAYSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1.
What are the key properties of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide has a molecular weight of 465.64 g/mol, XLogP of 2.49, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 10004699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).