4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid

C25H45N5O4 — CID 57122217

IUPAC4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)C(CC(=O)O)NCC2CCCCCC2)CC1
InChIInChI=1S/C25H45N5O4/c26-25(27)29-14-10-21(11-15-29)34-16-12-20-9-5-6-13-30(20)24(33)22(17-23(31)32)28-18-19-7-3-1-2-4-8-19/h19-22,28H,1-18H2,(H3,26,27)(H,31,32)
InChIKeyCCCDZBFBESHFQH-UHFFFAOYSA-N
MW479.67 g/mol
LogP2.54
Rot. Bonds10

About 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid

4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid (PubChem CID 57122217) has the molecular formula C25H45N5O4 and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
PubChem CID57122217
Molecular FormulaC25H45N5O4
Molecular Weight479.67 g/mol
Exact Mass479.35
IUPAC Name4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)C(CC(=O)O)NCC2CCCCCC2)CC1
InChIInChI=1S/C25H45N5O4/c26-25(27)29-14-10-21(11-15-29)34-16-12-20-9-5-6-13-30(20)24(33)22(17-23(31)32)28-18-19-7-3-1-2-4-8-19/h19-22,28H,1-18H2,(H3,26,27)(H,31,32)
InChIKeyCCCDZBFBESHFQH-UHFFFAOYSA-N
XLogP2.54
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
CID 67557513
(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-[(2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(oxan-4-ylamino)-4-oxobutanoic acid
CID 21309844
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558808
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836
(3S)-4-[(2S)-2-[[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoic acid
CID 102445463
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
CID 67558991
1-[2-(2-aminooxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 82040224
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
3-amino-4-[2-(2-carboxyethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 64895769

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid (CID 57122217) is 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid is [H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)C(CC(=O)O)NCC2CCCCCC2)CC1.
What is the InChIKey of 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid?
The InChIKey is CCCDZBFBESHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O4/c26-25(27)29-14-10-21(11-15-29)34-16-12-20-9-5-6-13-30(20)24(33)22(17-23(31)32)28-18-19-7-3-1-2-4-8-19/h19-22,28H,1-18H2,(H3,26,27)(H,31,32).
What are the key properties of 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid?
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid has a molecular weight of 479.67 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 57122217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).