1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid

C18H29N3O3 — CID 70027732

IUPAC1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)c1ncc[nH]1
InChIInChI=1S/C18H29N3O3/c1-12(13(2)21-14(3)22)15(16-19-10-11-20-16)6-9-18(17(23)24)7-4-5-8-18/h10-13,15H,4-9H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t12-,13?,15+/m1/s1
InChIKeySRKTXNMZYMKVSS-JHIQODARSA-N
MW335.45 g/mol
LogP3.08
Rot. Bonds8

About 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid

1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid (PubChem CID 70027732) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid
PubChem CID70027732
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)c1ncc[nH]1
InChIInChI=1S/C18H29N3O3/c1-12(13(2)21-14(3)22)15(16-19-10-11-20-16)6-9-18(17(23)24)7-4-5-8-18/h10-13,15H,4-9H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t12-,13?,15+/m1/s1
InChIKeySRKTXNMZYMKVSS-JHIQODARSA-N
XLogP3.08
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid (CID 70027732) is 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid is CC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)c1ncc[nH]1.
What is the InChIKey of 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid?
The InChIKey is SRKTXNMZYMKVSS-JHIQODARSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12(13(2)21-14(3)22)15(16-19-10-11-20-16)6-9-18(17(23)24)7-4-5-8-18/h10-13,15H,4-9H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t12-,13?,15+/m1/s1.
What are the key properties of 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid?
1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).