(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide

C19H31N3O3 — CID 124853614

IUPAC(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](NC(=O)CC1CCCCC1)C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(N)=O
InChIInChI=1S/C19H31N3O3/c1-11(21-15(23)9-12-5-3-2-4-6-12)19(25)22-17-14-8-7-13(10-14)16(17)18(20)24/h11-14,16-17H,2-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-,13-,14-,16+,17+/m0/s1
InChIKeyRYDMFENNXWHLLC-UMCUTINXSA-N
MW349.48 g/mol
LogP1.48
Rot. Bonds6

About (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124853614) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124853614
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](NC(=O)CC1CCCCC1)C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(N)=O
InChIInChI=1S/C19H31N3O3/c1-11(21-15(23)9-12-5-3-2-4-6-12)19(25)22-17-14-8-7-13(10-14)16(17)18(20)24/h11-14,16-17H,2-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-,13-,14-,16+,17+/m0/s1
InChIKeyRYDMFENNXWHLLC-UMCUTINXSA-N
XLogP1.48
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 54564390
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
2-[(2-cyclohexylacetyl)amino]-N-(2-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120601875
N-[(2S)-1-aminopropan-2-yl]-2-[(2-cyclohexylacetyl)amino]propanamide;hydrochloride
CID 120508255
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
N-(3-aminobutyl)-2-[(2-cyclohexylacetyl)amino]propanamide
CID 119499014
3-[(2-cyclobutylacetyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103925600
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472
tert-butyl (2S)-2-[(2-cycloheptylacetyl)amino]propanoate
CID 103822349
N-[(2S)-1-aminopropan-2-yl]-2-cycloheptylacetamide
CID 120507495
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
CID 119219531
6-[2-[(2-cyclohexylacetyl)amino]propanoylamino]hexanoic acid
CID 119219690

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 124853614) is (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide is C[C@H](NC(=O)CC1CCCCC1)C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(N)=O.
What is the InChIKey of (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RYDMFENNXWHLLC-UMCUTINXSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-11(21-15(23)9-12-5-3-2-4-6-12)19(25)22-17-14-8-7-13(10-14)16(17)18(20)24/h11-14,16-17H,2-10H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/t11-,13-,14-,16+,17+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124853614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).