N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C25H45N3O4 — CID 68622900

IUPACN-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCCC(C)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C
InChIInChI=1S/C25H45N3O4/c1-6-19(4)27-17-23(29)22(26)15-20(18(2)3)16-28-25(30)21-11-7-8-12-24(21)32-14-10-9-13-31-5/h7-8,11-12,18-20,22-23,27,29H,6,9-10,13-17,26H2,1-5H3,(H,28,30)/t19?,20-,22+,23+/m1/s1
InChIKeyHXEKFJYHHBDZSI-QUEMMVAOSA-N
MW451.65 g/mol
LogP2.96
Rot. Bonds17

About N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68622900) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
PubChem CID68622900
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC NameN-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCCC(C)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C
InChIInChI=1S/C25H45N3O4/c1-6-19(4)27-17-23(29)22(26)15-20(18(2)3)16-28-25(30)21-11-7-8-12-24(21)32-14-10-9-13-31-5/h7-8,11-12,18-20,22-23,27,29H,6,9-10,13-17,26H2,1-5H3,(H,28,30)/t19?,20-,22+,23+/m1/s1
InChIKeyHXEKFJYHHBDZSI-QUEMMVAOSA-N
XLogP2.96
TPSA105.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 52.96
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-[(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-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
CID 68623318
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 87519412
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,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780
N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624237
N-[4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624233
N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The IUPAC name of N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68622900) is N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.
What is the SMILES notation for N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is CCC(C)NC[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C.
What is the InChIKey of N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The InChIKey is HXEKFJYHHBDZSI-QUEMMVAOSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-6-19(4)27-17-23(29)22(26)15-20(18(2)3)16-28-25(30)21-11-7-8-12-24(21)32-14-10-9-13-31-5/h7-8,11-12,18-20,22-23,27,29H,6,9-10,13-17,26H2,1-5H3,(H,28,30)/t19?,20-,22+,23+/m1/s1.
What are the key properties of N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 451.65 g/mol, XLogP of 2.96, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68622900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).