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

C30H52N4O4 — CID 150408517

IUPAC5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1
InChIInChI=1S/C30H52N4O4/c1-5-14-34(15-6-2)28(37)24-17-23(27(31)36)18-30(19-24,29(32)38)25(16-22-10-8-7-9-11-22)26(35)20-33-13-12-21(3)4/h17-18,21-22,25-26,33,35H,5-16,19-20H2,1-4H3,(H2,31,36)(H2,32,38)/t25-,26+,30?/m1/s1
InChIKeyHFHFXLAHSHZQIF-UFZRHRTKSA-N
MW532.77 g/mol
LogP3.43
Rot. Bonds16

About 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

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 (PubChem CID 150408517) has the molecular formula C30H52N4O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
PubChem CID150408517
Molecular FormulaC30H52N4O4
Molecular Weight532.77 g/mol
Exact Mass532.40
IUPAC Name5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1
InChIInChI=1S/C30H52N4O4/c1-5-14-34(15-6-2)28(37)24-17-23(27(31)36)18-30(19-24,29(32)38)25(16-22-10-8-7-9-11-22)26(35)20-33-13-12-21(3)4/h17-18,21-22,25-26,33,35H,5-16,19-20H2,1-4H3,(H2,31,36)(H2,32,38)/t25-,26+,30?/m1/s1
InChIKeyHFHFXLAHSHZQIF-UFZRHRTKSA-N
XLogP3.43
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.77
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C(N)=O)([C@H](CC2CCCCC2)[C@@H](O)CNCCC(C)C)C1.
What is the InChIKey of 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?
The InChIKey is HFHFXLAHSHZQIF-UFZRHRTKSA-N. The full InChI is InChI=1S/C30H52N4O4/c1-5-14-34(15-6-2)28(37)24-17-23(27(31)36)18-30(19-24,29(32)38)25(16-22-10-8-7-9-11-22)26(35)20-33-13-12-21(3)4/h17-18,21-22,25-26,33,35H,5-16,19-20H2,1-4H3,(H2,31,36)(H2,32,38)/t25-,26+,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.77 g/mol, XLogP of 3.43, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150408517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).