N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C26H45N3O6 — CID 44517740

IUPACN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H45N3O6/c1-7-8-12-28-25(31)19(4)15-22(30)21(27)17-29(18(2)3)26(32)20-10-11-23(34-6)24(16-20)35-14-9-13-33-5/h10-11,16,18-19,21-22,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t19-,21+,22+/m1/s1
InChIKeyUZTWTKGFIWIYEJ-HJNYFJLDSA-N
MW495.66 g/mol
LogP2.59
Rot. Bonds17

About N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 44517740) has the molecular formula C26H45N3O6 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID44517740
Molecular FormulaC26H45N3O6
Molecular Weight495.66 g/mol
Exact Mass495.33
IUPAC NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H45N3O6/c1-7-8-12-28-25(31)19(4)15-22(30)21(27)17-29(18(2)3)26(32)20-10-11-23(34-6)24(16-20)35-14-9-13-33-5/h10-11,16,18-19,21-22,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t19-,21+,22+/m1/s1
InChIKeyUZTWTKGFIWIYEJ-HJNYFJLDSA-N
XLogP2.59
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 45270275
methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate
CID 45268578
N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 10099099
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
CID 10004699
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 70049025
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 11851632
N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
CID 68662009
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 23625021
5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
CID 56663749

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of 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) is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C.
What is the InChIKey of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is UZTWTKGFIWIYEJ-HJNYFJLDSA-N. The full InChI is InChI=1S/C26H45N3O6/c1-7-8-12-28-25(31)19(4)15-22(30)21(27)17-29(18(2)3)26(32)20-10-11-23(34-6)24(16-20)35-14-9-13-33-5/h10-11,16,18-19,21-22,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t19-,21+,22+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 495.66 g/mol, XLogP of 2.59, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 44517740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).