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

C24H42N6O4 — CID 89022836

IUPAC2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)N(C)CC(=O)O)CC1
InChIInChI=1S/C24H42N6O4/c1-28(16-21(31)32)20(14-17-6-3-2-4-7-17)23(34)30-11-5-8-19(30)22(33)27-15-18-9-12-29(13-10-18)24(25)26/h17-20H,2-16H2,1H3,(H3,25,26)(H,27,33)(H,31,32)/t19-,20+/m0/s1
InChIKeyFIHQGIJTOQUCHE-VQTJNVASSA-N
MW478.64 g/mol
LogP1.05
Rot. Bonds9

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

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 89022836) has the molecular formula C24H42N6O4 and a molecular weight of 478.64 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]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
PubChem CID89022836
Molecular FormulaC24H42N6O4
Molecular Weight478.64 g/mol
Exact Mass478.33
IUPAC Name2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)N(C)CC(=O)O)CC1
InChIInChI=1S/C24H42N6O4/c1-28(16-21(31)32)20(14-17-6-3-2-4-7-17)23(34)30-11-5-8-19(30)22(33)27-15-18-9-12-29(13-10-18)24(25)26/h17-20H,2-16H2,1H3,(H3,25,26)(H,27,33)(H,31,32)/t19-,20+/m0/s1
InChIKeyFIHQGIJTOQUCHE-VQTJNVASSA-N
XLogP1.05
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 51.05
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

2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
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
(2S)-1-[(2R)-3-cyclohexyl-2-[ethyl(methyl)amino]propanoyl]-N-[2-(diaminomethylideneamino)oxyethyl]piperidine-2-carboxamide
CID 59900098
(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
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023434
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023467
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-(cycloheptylmethylamino)-4-oxobutanoic acid
CID 57122217

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]-methylamino]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]-methylamino]acetic acid (CID 89022836) is 2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]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]-methylamino]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]-methylamino]acetic acid is [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)N(C)CC(=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]-methylamino]acetic acid?
The InChIKey is FIHQGIJTOQUCHE-VQTJNVASSA-N. The full InChI is InChI=1S/C24H42N6O4/c1-28(16-21(31)32)20(14-17-6-3-2-4-7-17)23(34)30-11-5-8-19(30)22(33)27-15-18-9-12-29(13-10-18)24(25)26/h17-20H,2-16H2,1H3,(H3,25,26)(H,27,33)(H,31,32)/t19-,20+/m0/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]-methylamino]acetic acid?
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 478.64 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 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]-methylamino]acetic acid is sourced from PubChem (CID 89022836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).