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

C21H34N2O5S — CID 54364844

IUPAC7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCOC(=O)NCC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C21H34N2O5S/c1-2-3-12-28-21(27)23-14-19(24)22-13-16-15(17-10-11-18(16)29-17)8-6-4-5-7-9-20(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16+,17-,18+/m1/s1
InChIKeyUPBMMFHITUJATM-XDNAFOTISA-N
MW426.58 g/mol
LogP3.34
Rot. Bonds13

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

7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54364844) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54364844
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCOC(=O)NCC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C21H34N2O5S/c1-2-3-12-28-21(27)23-14-19(24)22-13-16-15(17-10-11-18(16)29-17)8-6-4-5-7-9-20(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16+,17-,18+/m1/s1
InChIKeyUPBMMFHITUJATM-XDNAFOTISA-N
XLogP3.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70408662
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-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70407943
(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408641
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(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
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57037434
(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70470364
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCOC(=O)NCC(=O)NC[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1S2.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is UPBMMFHITUJATM-XDNAFOTISA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-2-3-12-28-21(27)23-14-19(24)22-13-16-15(17-10-11-18(16)29-17)8-6-4-5-7-9-20(25)26/h4,6,15-18H,2-3,5,7-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t15-,16+,17-,18+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 426.58 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54364844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).