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

C23H41N5O4 — CID 67557513

IUPAC(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NCC2CCCC2)CC1
InChIInChI=1S/C23H41N5O4/c24-23(25)27-12-8-19(9-13-27)32-14-10-18-7-3-4-11-28(18)22(31)20(15-21(29)30)26-16-17-5-1-2-6-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
InChIKeyRMVLFLHXPKXKDV-IJHRGXPZSA-N
MW451.61 g/mol
LogP1.76
Rot. Bonds10

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

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid (PubChem CID 67557513) has the molecular formula C23H41N5O4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
PubChem CID67557513
Molecular FormulaC23H41N5O4
Molecular Weight451.61 g/mol
Exact Mass451.32
IUPAC Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
SMILES[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NCC2CCCC2)CC1
InChIInChI=1S/C23H41N5O4/c24-23(25)27-12-8-19(9-13-27)32-14-10-18-7-3-4-11-28(18)22(31)20(15-21(29)30)26-16-17-5-1-2-6-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1
InChIKeyRMVLFLHXPKXKDV-IJHRGXPZSA-N
XLogP1.76
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 51.76
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

4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217
(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
(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
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-[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 (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid (CID 67557513) is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid is [H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NCC2CCCC2)CC1.
What is the InChIKey of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid?
The InChIKey is RMVLFLHXPKXKDV-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H41N5O4/c24-23(25)27-12-8-19(9-13-27)32-14-10-18-7-3-4-11-28(18)22(31)20(15-21(29)30)26-16-17-5-1-2-6-17/h17-20,26H,1-16H2,(H3,24,25)(H,29,30)/t18?,20-/m0/s1.
What are the key properties of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid?
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid has a molecular weight of 451.61 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67557513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).