(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C25H42N2O4S — CID 70408662

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)NCC(=O)NCCCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C25H42N2O4S/c1-2-3-6-13-23(28)27-18-24(29)26-17-10-9-12-20-19(21-15-16-22(20)32-21)11-7-4-5-8-14-25(30)31/h4,7,19-22H,2-3,5-6,8-18H2,1H3,(H,26,29)(H,27,28)(H,30,31)/b7-4-/t19-,20+,21-,22+/m1/s1
InChIKeyFNGCHOLZBWUYQQ-QQWVFNMNSA-N
MW466.69 g/mol
LogP4.68
Rot. Bonds17

About (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70408662) has the molecular formula C25H42N2O4S and a molecular weight of 466.69 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70408662
Molecular FormulaC25H42N2O4S
Molecular Weight466.69 g/mol
Exact Mass466.29
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)NCC(=O)NCCCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C25H42N2O4S/c1-2-3-6-13-23(28)27-18-24(29)26-17-10-9-12-20-19(21-15-16-22(20)32-21)11-7-4-5-8-14-25(30)31/h4,7,19-22H,2-3,5-6,8-18H2,1H3,(H,26,29)(H,27,28)(H,30,31)/b7-4-/t19-,20+,21-,22+/m1/s1
InChIKeyFNGCHOLZBWUYQQ-QQWVFNMNSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88642409
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364844
7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54188926
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
(Z)-7-[(2R,3R,4S)-3-(hexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353120
(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694
4-[[(Z)-7-[(1R)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoyl]amino]butanoic acid
CID 153363841
(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70470364
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70408662) is (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(=O)NCC(=O)NCCCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is FNGCHOLZBWUYQQ-QQWVFNMNSA-N. The full InChI is InChI=1S/C25H42N2O4S/c1-2-3-6-13-23(28)27-18-24(29)26-17-10-9-12-20-19(21-15-16-22(20)32-21)11-7-4-5-8-14-25(30)31/h4,7,19-22H,2-3,5-6,8-18H2,1H3,(H,26,29)(H,27,28)(H,30,31)/b7-4-/t19-,20+,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 466.69 g/mol, XLogP of 4.68, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70408662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).