1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C30H53N3O3 — CID 150400233

IUPAC1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1
InChIInChI=1S/C30H53N3O3/c1-6-15-33(16-7-2)28(35)25-17-23(5)19-30(20-25,29(31)36)26(18-24-11-9-8-10-12-24)27(34)21-32-14-13-22(3)4/h17,19,22,24,26-27,32,34H,6-16,18,20-21H2,1-5H3,(H2,31,36)/t26-,27+,30?/m1/s1
InChIKeyHDPWAHYIMZMNHW-QERCTFSXSA-N
MW503.77 g/mol
LogP4.97
Rot. Bonds15

About 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150400233) has the molecular formula C30H53N3O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID150400233
Molecular FormulaC30H53N3O3
Molecular Weight503.77 g/mol
Exact Mass503.41
IUPAC Name1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1
InChIInChI=1S/C30H53N3O3/c1-6-15-33(16-7-2)28(35)25-17-23(5)19-30(20-25,29(31)36)26(18-24-11-9-8-10-12-24)27(34)21-32-14-13-22(3)4/h17,19,22,24,26-27,32,34H,6-16,18,20-21H2,1-5H3,(H2,31,36)/t26-,27+,30?/m1/s1
InChIKeyHDPWAHYIMZMNHW-QERCTFSXSA-N
XLogP4.97
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

gamma-hydroxy-alpha-(1-methylethyl)-delta-[(4-methyl-3-pentenyl)amino]-N-(2-methylpropyl)cyclohexanehexanamide
CID 67704053
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
CID 143858819
5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 150408517
5-[(2R,3S)-2-hydroxy-1-(3-methylbutylamino)hex-5-yn-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 151615778
5-[(2R,3S)-2-hydroxy-5-methyl-1-(3-methylbutylamino)hexan-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 152152009
N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144137
6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144293
(Z)-2-(3-amino-4-cyclohexyl-2-hydroxybutyl)-6-(dimethylamino)-5,5-dimethylhex-2-enamide
CID 140358081
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one
CID 143858820

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150400233) is 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1.
What is the InChIKey of 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is HDPWAHYIMZMNHW-QERCTFSXSA-N. The full InChI is InChI=1S/C30H53N3O3/c1-6-15-33(16-7-2)28(35)25-17-23(5)19-30(20-25,29(31)36)26(18-24-11-9-8-10-12-24)27(34)21-32-14-13-22(3)4/h17,19,22,24,26-27,32,34H,6-16,18,20-21H2,1-5H3,(H2,31,36)/t26-,27+,30?/m1/s1.
What are the key properties of 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?
1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 503.77 g/mol, XLogP of 4.97, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).