(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid

C26H47N5O4 — CID 67614299

IUPAC(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)N(C)C3CC(C)CC(C)C3)CCCCN2)CC1
InChIInChI=1S/C26H47N5O4/c1-18-14-19(2)16-20(15-18)30(3)22(17-23(32)33)24(34)26(8-4-5-10-29-26)9-13-35-21-6-11-31(12-7-21)25(27)28/h18-22,29H,4-17H2,1-3H3,(H3,27,28)(H,32,33)/t18?,19?,20?,22-,26?/m0/s1
InChIKeyLIMFHLBOKSROGW-GAPPKZSKSA-N
MW493.69 g/mol
LogP2.43
Rot. Bonds10

About (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid (PubChem CID 67614299) has the molecular formula C26H47N5O4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid
PubChem CID67614299
Molecular FormulaC26H47N5O4
Molecular Weight493.69 g/mol
Exact Mass493.36
IUPAC Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)N(C)C3CC(C)CC(C)C3)CCCCN2)CC1
InChIInChI=1S/C26H47N5O4/c1-18-14-19(2)16-20(15-18)30(3)22(17-23(32)33)24(34)26(8-4-5-10-29-26)9-13-35-21-6-11-31(12-7-21)25(27)28/h18-22,29H,4-17H2,1-3H3,(H3,27,28)(H,32,33)/t18?,19?,20?,22-,26?/m0/s1
InChIKeyLIMFHLBOKSROGW-GAPPKZSKSA-N
XLogP2.43
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558991
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558808
2-[1-(2-ethylpyrrolidine-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 83072476
[4-(2-hydroxyethoxy)piperidin-1-yl]-(2-propylpyrrolidin-2-yl)methanone
CID 106975662
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-4-oxo-3-(pentan-3-ylamino)butanoic acid;dihydrochloride
CID 67558574
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
CID 67557513
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217
N-methyl-N-(3-methylcyclohexyl)-2-propylpyrrolidine-2-carboxamide
CID 106974976
3-[1-(2-ethylpyrrolidine-2-carbonyl)piperidin-4-yl]propanoic acid
CID 83071372
(3S)-4-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
CID 21309844
2-[(4-ethoxypiperidin-1-yl)methyl]-2-methylpiperidine
CID 113430577
3-[1-(2-methylpropoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 55251756

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid (CID 67614299) is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid is [H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)N(C)C3CC(C)CC(C)C3)CCCCN2)CC1.
What is the InChIKey of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
The InChIKey is LIMFHLBOKSROGW-GAPPKZSKSA-N. The full InChI is InChI=1S/C26H47N5O4/c1-18-14-19(2)16-20(15-18)30(3)22(17-23(32)33)24(34)26(8-4-5-10-29-26)9-13-35-21-6-11-31(12-7-21)25(27)28/h18-22,29H,4-17H2,1-3H3,(H3,27,28)(H,32,33)/t18?,19?,20?,22-,26?/m0/s1.
What are the key properties of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid?
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid has a molecular weight of 493.69 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,5-dimethylcyclohexyl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67614299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).