2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C23H40N6O4 — CID 59768308

IUPAC2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1
InChIInChI=1S/C23H40N6O4/c24-23(25)28-11-8-17(9-12-28)14-27-21(32)19-7-4-10-29(19)22(33)18(26-15-20(30)31)13-16-5-2-1-3-6-16/h16-19,26H,1-15H2,(H3,24,25)(H,27,32)(H,30,31)/t18-,19+/m1/s1
InChIKeyRPRJPLHZBVZCCB-MOPGFXCFSA-N
MW464.61 g/mol
LogP0.71
Rot. Bonds9

About 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 59768308) has the molecular formula C23H40N6O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID59768308
Molecular FormulaC23H40N6O4
Molecular Weight464.61 g/mol
Exact Mass464.31
IUPAC Name2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1
InChIInChI=1S/C23H40N6O4/c24-23(25)28-11-8-17(9-12-28)14-27-21(32)19-7-4-10-29(19)22(33)18(26-15-20(30)31)13-16-5-2-1-3-6-16/h16-19,26H,1-15H2,(H3,24,25)(H,27,32)(H,30,31)/t18-,19+/m1/s1
InChIKeyRPRJPLHZBVZCCB-MOPGFXCFSA-N
XLogP0.71
TPSA151.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 50.71
H-Bond Donors ≤ 55
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

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
CID 54043279
(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
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217
2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 68538807
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cyclopentylmethylamino)-4-oxobutanoic acid
CID 67557513
2-[[(2R)-1-[(2S)-2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid;dihydrochloride
CID 10280815
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 67747875
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 135718553

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 59768308) is 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)CC1.
What is the InChIKey of 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is RPRJPLHZBVZCCB-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H40N6O4/c24-23(25)28-11-8-17(9-12-28)14-27-21(32)19-7-4-10-29(19)22(33)18(26-15-20(30)31)13-16-5-2-1-3-6-16/h16-19,26H,1-15H2,(H3,24,25)(H,27,32)(H,30,31)/t18-,19+/m1/s1.
What are the key properties of 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 59768308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).