2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid

C20H29N5O4 — CID 149069071

IUPAC2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C20H29N5O4/c21-19(22)15-8-6-13(7-9-15)10-23-16(26)11-25-20(29)18(24-12-17(27)28)14-4-2-1-3-5-14/h6-9,14,18,24H,1-5,10-12H2,(H3,21,22)(H,23,26)(H,25,29)(H,27,28)/t18-/m1/s1
InChIKeyQNKQLIFYFTWKIX-GOSISDBHSA-N
MW403.48 g/mol
LogP0.33
Rot. Bonds10

About 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid

2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid (PubChem CID 149069071) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
PubChem CID149069071
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C20H29N5O4/c21-19(22)15-8-6-13(7-9-15)10-23-16(26)11-25-20(29)18(24-12-17(27)28)14-4-2-1-3-5-14/h6-9,14,18,24H,1-5,10-12H2,(H3,21,22)(H,23,26)(H,25,29)(H,27,28)/t18-/m1/s1
InChIKeyQNKQLIFYFTWKIX-GOSISDBHSA-N
XLogP0.33
TPSA157.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 50.33
H-Bond Donors ≤ 56
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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 10256095
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
CID 20739817
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 173168243
1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
CID 69427499
N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride
CID 69431243
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
CID 70089953
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid (CID 149069071) is 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
The InChIKey is QNKQLIFYFTWKIX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N5O4/c21-19(22)15-8-6-13(7-9-15)10-23-16(26)11-25-20(29)18(24-12-17(27)28)14-4-2-1-3-5-14/h6-9,14,18,24H,1-5,10-12H2,(H3,21,22)(H,23,26)(H,25,29)(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid?
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 0.33, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 149069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).