2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

C23H32N6O5 — CID 67746073

IUPAC2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C23H32N6O5/c24-23(25)28-10-4-5-15(13-28)12-26-19(30)11-18(27-21(33)16-6-2-1-3-7-16)22(34)29(14-20(31)32)17-8-9-17/h1-3,6-7,15,17-18H,4-5,8-14H2,(H3,24,25)(H,26,30)(H,27,33)(H,31,32)/t15-,18-/m0/s1
InChIKeyYFNFJWVBMWOOKW-YJBOKZPZSA-N
MW472.55 g/mol
LogP-0.03
Rot. Bonds10

About 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (PubChem CID 67746073) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
PubChem CID67746073
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C23H32N6O5/c24-23(25)28-10-4-5-15(13-28)12-26-19(30)11-18(27-21(33)16-6-2-1-3-7-16)22(34)29(14-20(31)32)17-8-9-17/h1-3,6-7,15,17-18H,4-5,8-14H2,(H3,24,25)(H,26,30)(H,27,33)(H,31,32)/t15-,18-/m0/s1
InChIKeyYFNFJWVBMWOOKW-YJBOKZPZSA-N
XLogP-0.03
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 5-0.03
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-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 139656024
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746195
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
CID 67746098
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
CID 67746201
2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67746326
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (CID 67746073) is 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1.
What is the InChIKey of 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The InChIKey is YFNFJWVBMWOOKW-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H32N6O5/c24-23(25)28-10-4-5-15(13-28)12-26-19(30)11-18(27-21(33)16-6-2-1-3-7-16)22(34)29(14-20(31)32)17-8-9-17/h1-3,6-7,15,17-18H,4-5,8-14H2,(H3,24,25)(H,26,30)(H,27,33)(H,31,32)/t15-,18-/m0/s1.
What are the key properties of 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?
2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid has a molecular weight of 472.55 g/mol, XLogP of -0.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 67746073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).