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

C26H42N4O4 — CID 151615778

IUPAC5-[(2R,3S)-2-hydroxy-1-(3-methylbutylamino)hex-5-yn-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESC#CC[C@H]([C@@H](O)CNCCC(C)C)C1(C(N)=O)C=C(C(N)=O)C=C(C(=O)N(CCC)CCC)C1
InChIInChI=1S/C26H42N4O4/c1-6-9-21(22(31)17-29-11-10-18(4)5)26(25(28)34)15-19(23(27)32)14-20(16-26)24(33)30(12-7-2)13-8-3/h1,14-15,18,21-22,29,31H,7-13,16-17H2,2-5H3,(H2,27,32)(H2,28,34)/t21-,22+,26?/m1/s1
InChIKeyQNLRWLBLMPNEAI-SGNGHUOJSA-N
MW474.65 g/mol
LogP1.48
Rot. Bonds15

About 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

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 (PubChem CID 151615778) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(2R,3S)-2-hydroxy-1-(3-methylbutylamino)hex-5-yn-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
PubChem CID151615778
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name5-[(2R,3S)-2-hydroxy-1-(3-methylbutylamino)hex-5-yn-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESC#CC[C@H]([C@@H](O)CNCCC(C)C)C1(C(N)=O)C=C(C(N)=O)C=C(C(=O)N(CCC)CCC)C1
InChIInChI=1S/C26H42N4O4/c1-6-9-21(22(31)17-29-11-10-18(4)5)26(25(28)34)15-19(23(27)32)14-20(16-26)24(33)30(12-7-2)13-8-3/h1,14-15,18,21-22,29,31H,7-13,16-17H2,2-5H3,(H2,27,32)(H2,28,34)/t21-,22+,26?/m1/s1
InChIKeyQNLRWLBLMPNEAI-SGNGHUOJSA-N
XLogP1.48
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(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-5-methyl-1-(3-methylbutylamino)hexan-3-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 152152009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC[C@H]([C@@H](O)CNCCC(C)C)C1(C(N)=O)C=C(C(N)=O)C=C(C(=O)N(CCC)CCC)C1.
What is the InChIKey of 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?
The InChIKey is QNLRWLBLMPNEAI-SGNGHUOJSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-6-9-21(22(31)17-29-11-10-18(4)5)26(25(28)34)15-19(23(27)32)14-20(16-26)24(33)30(12-7-2)13-8-3/h1,14-15,18,21-22,29,31H,7-13,16-17H2,2-5H3,(H2,27,32)(H2,28,34)/t21-,22+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.65 g/mol, XLogP of 1.48, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151615778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).