1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C29H43N3O4 — CID 154452492

IUPAC1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCC2CCCO2)C=CC=C(C(N)=O)C1
InChIInChI=1S/C29H43N3O4/c1-3-15-32(16-4-2)28(35)29(14-8-12-23(19-29)27(30)34)25(18-22-10-6-5-7-11-22)26(33)21-31-20-24-13-9-17-36-24/h5-8,10-12,14,24-26,31,33H,3-4,9,13,15-21H2,1-2H3,(H2,30,34)/t24?,25-,26+,29?/m1/s1
InChIKeyNBRNBWRWGOISKB-FPWWFTSNSA-N
MW497.68 g/mol
LogP2.98
Rot. Bonds14

About 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452492) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID154452492
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCC2CCCO2)C=CC=C(C(N)=O)C1
InChIInChI=1S/C29H43N3O4/c1-3-15-32(16-4-2)28(35)29(14-8-12-23(19-29)27(30)34)25(18-22-10-6-5-7-11-22)26(33)21-31-20-24-13-9-17-36-24/h5-8,10-12,14,24-26,31,33H,3-4,9,13,15-21H2,1-2H3,(H2,30,34)/t24?,25-,26+,29?/m1/s1
InChIKeyNBRNBWRWGOISKB-FPWWFTSNSA-N
XLogP2.98
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452446
1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151107293
1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151715310
1-[(2S,3R)-4-[3-(2,4-dimethylphenyl)propylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452471
1-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154452395
1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-propan-2-ylphenyl)butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 151112693
N-[2-(2-methylanilino)-2-oxoethyl]-2-(oxolan-2-ylmethylamino)-N-propylacetamide;hydrochloride
CID 119682380
N,N-dimethyl-N'-(oxolan-2-ylmethyl)-1-phenylethane-1,2-diamine
CID 78914378
N-benzyl-N-(2-methoxyethyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119681545
3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid
CID 44667641
2-hydroxy-3-(oxolan-2-ylmethylamino)propanamide
CID 106171048
acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 159664723

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452492) is 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CNCC2CCCO2)C=CC=C(C(N)=O)C1.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is NBRNBWRWGOISKB-FPWWFTSNSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-3-15-32(16-4-2)28(35)29(14-8-12-23(19-29)27(30)34)25(18-22-10-6-5-7-11-22)26(33)21-31-20-24-13-9-17-36-24/h5-8,10-12,14,24-26,31,33H,3-4,9,13,15-21H2,1-2H3,(H2,30,34)/t24?,25-,26+,29?/m1/s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 497.68 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-4-(oxolan-2-ylmethylamino)-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).