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

C27H47N3O4 — CID 68611646

IUPAC2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCC(C(N)=O)[C@H](Cc1cccc(OC)c1)[C@@H](O)CNCCC(C)C
InChIInChI=1S/C27H47N3O4/c1-6-15-30(16-7-2)26(32)12-11-23(27(28)33)24(25(31)19-29-14-13-20(3)4)18-21-9-8-10-22(17-21)34-5/h8-10,17,20,23-25,29,31H,6-7,11-16,18-19H2,1-5H3,(H2,28,33)/t23?,24-,25-/m0/s1
InChIKeyOLAJZCACZKYLIF-DJHGOXGWSA-N
MW477.69 g/mol
LogP3.38
Rot. Bonds18

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

2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide (PubChem CID 68611646) has the molecular formula C27H47N3O4 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
PubChem CID68611646
Molecular FormulaC27H47N3O4
Molecular Weight477.69 g/mol
Exact Mass477.36
IUPAC Name2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCC(C(N)=O)[C@H](Cc1cccc(OC)c1)[C@@H](O)CNCCC(C)C
InChIInChI=1S/C27H47N3O4/c1-6-15-30(16-7-2)26(32)12-11-23(27(28)33)24(25(31)19-29-14-13-20(3)4)18-21-9-8-10-22(17-21)34-5/h8-10,17,20,23-25,29,31H,6-7,11-16,18-19H2,1-5H3,(H2,28,33)/t23?,24-,25-/m0/s1
InChIKeyOLAJZCACZKYLIF-DJHGOXGWSA-N
XLogP3.38
TPSA104.89 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 ≤ 53.38
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-1-(4-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide
CID 68608939
1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68610193
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
2-benzyl-3-hydroxy-4-(3-methylbutylamino)butanamide
CID 67677430
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
CID 69323426
3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
CID 68608107
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323407
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58802808
3-[2-(3-methoxyphenyl)ethylamino]-2-methylpropanamide
CID 107852085

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The IUPAC name of 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide (CID 68611646) is 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The canonical SMILES for 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCC(C(N)=O)[C@H](Cc1cccc(OC)c1)[C@@H](O)CNCCC(C)C.
What is the InChIKey of 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
The InChIKey is OLAJZCACZKYLIF-DJHGOXGWSA-N. The full InChI is InChI=1S/C27H47N3O4/c1-6-15-30(16-7-2)26(32)12-11-23(27(28)33)24(25(31)19-29-14-13-20(3)4)18-21-9-8-10-22(17-21)34-5/h8-10,17,20,23-25,29,31H,6-7,11-16,18-19H2,1-5H3,(H2,28,33)/t23?,24-,25-/m0/s1.
What are the key properties of 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide?
2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide has a molecular weight of 477.69 g/mol, XLogP of 3.38, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-(3-methylbutylamino)butan-2-yl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 68611646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).