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

C25H43N5O4 — CID 70314993

IUPACN-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
SMILES[H]/N=N/[C@@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)[C@@H](N)C[C@@H](C)C(=O)NCCCC
InChIInChI=1S/C25H43N5O4/c1-5-6-12-28-24(31)19(3)16-21(26)22(30-27)15-18(2)17-29-25(32)20-10-7-8-11-23(20)34-14-9-13-33-4/h7-8,10-11,18-19,21-22,27H,5-6,9,12-17,26H2,1-4H3,(H,28,31)(H,29,32)/b30-27+/t18-,19-,21+,22+/m1/s1
InChIKeyPQLAYQHJRTXOOZ-BPIRCTPHSA-N
MW477.65 g/mol
LogP3.53
Rot. Bonds18

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

N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide (PubChem CID 70314993) has the molecular formula C25H43N5O4 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
PubChem CID70314993
Molecular FormulaC25H43N5O4
Molecular Weight477.65 g/mol
Exact Mass477.33
IUPAC NameN-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
SMILES[H]/N=N/[C@@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)[C@@H](N)C[C@@H](C)C(=O)NCCCC
InChIInChI=1S/C25H43N5O4/c1-5-6-12-28-24(31)19(3)16-21(26)22(30-27)15-18(2)17-29-25(32)20-10-7-8-11-23(20)34-14-9-13-33-4/h7-8,10-11,18-19,21-22,27H,5-6,9,12-17,26H2,1-4H3,(H,28,31)(H,29,32)/b30-27+/t18-,19-,21+,22+/m1/s1
InChIKeyPQLAYQHJRTXOOZ-BPIRCTPHSA-N
XLogP3.53
TPSA138.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
CID 10004699
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
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-(2-aminoethyl)-2-hexoxybenzamide
CID 90319052
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
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
2-(2-amino-2-oxoethoxy)-N-butylbenzamide
CID 36711020
N-(2,2-dimethoxyethyl)-2-propoxybenzamide
CID 71581289
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide (CID 70314993) is N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide is [H]/N=N/[C@@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)[C@@H](N)C[C@@H](C)C(=O)NCCCC.
What is the InChIKey of N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
The InChIKey is PQLAYQHJRTXOOZ-BPIRCTPHSA-N. The full InChI is InChI=1S/C25H43N5O4/c1-5-6-12-28-24(31)19(3)16-21(26)22(30-27)15-18(2)17-29-25(32)20-10-7-8-11-23(20)34-14-9-13-33-4/h7-8,10-11,18-19,21-22,27H,5-6,9,12-17,26H2,1-4H3,(H,28,31)(H,29,32)/b30-27+/t18-,19-,21+,22+/m1/s1.
What are the key properties of N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide?
N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide has a molecular weight of 477.65 g/mol, XLogP of 3.53, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,5S,7R)-5-amino-8-(butylamino)-4-diazenyl-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 70314993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).