N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide

C27H47N3O4 — CID 68608939

IUPACN-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@H](O)CNCCC(C)C
InChIInChI=1S/C27H47N3O4/c1-6-17-30(18-7-2)27(33)10-8-9-26(32)29-24(25(31)20-28-16-15-21(3)4)19-22-11-13-23(34-5)14-12-22/h11-14,21,24-25,28,31H,6-10,15-20H2,1-5H3,(H,29,32)/t24-,25+/m0/s1
InChIKeyWGSDRHINAZTVLU-LOSJGSFVSA-N
MW477.69 g/mol
LogP3.54
Rot. Bonds18

About N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide

N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide (PubChem CID 68608939) has the molecular formula C27H47N3O4 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
PubChem CID68608939
Molecular FormulaC27H47N3O4
Molecular Weight477.69 g/mol
Exact Mass477.36
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@H](O)CNCCC(C)C
InChIInChI=1S/C27H47N3O4/c1-6-17-30(18-7-2)27(33)10-8-9-26(32)29-24(25(31)20-28-16-15-21(3)4)19-22-11-13-23(34-5)14-12-22/h11-14,21,24-25,28,31H,6-10,15-20H2,1-5H3,(H,29,32)/t24-,25+/m0/s1
InChIKeyWGSDRHINAZTVLU-LOSJGSFVSA-N
XLogP3.54
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609174
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-thiophen-2-ylbutan-2-yl]-N',N'-dipropylpentanediamide
CID 68609762
2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68611646
1-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280660
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
5-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 151684242
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 142673269
5-(4-methoxyphenyl)-N-(3-methylbutyl)pentanamide
CID 110297852
3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide
CID 68607591

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide (CID 68608939) is N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@H](O)CNCCC(C)C.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The InChIKey is WGSDRHINAZTVLU-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H47N3O4/c1-6-17-30(18-7-2)27(33)10-8-9-26(32)29-24(25(31)20-28-16-15-21(3)4)19-22-11-13-23(34-5)14-12-22/h11-14,21,24-25,28,31H,6-10,15-20H2,1-5H3,(H,29,32)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide has a molecular weight of 477.69 g/mol, XLogP of 3.54, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 68608939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).