2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid

C18H21N5O7 — CID 10693378

IUPAC2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C18H21N5O7/c19-16(20)10-1-3-11(4-2-10)17(29)21-8-13(24)23-6-5-22(9-15(27)28)18(30)12(23)7-14(25)26/h1-4,12H,5-9H2,(H3,19,20)(H,21,29)(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyWXSHDDWPXWECMG-LBPRGKRZSA-N
MW419.39 g/mol
LogP-1.70
Rot. Bonds8

About 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid

2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10693378) has the molecular formula C18H21N5O7 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID10693378
Molecular FormulaC18H21N5O7
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C18H21N5O7/c19-16(20)10-1-3-11(4-2-10)17(29)21-8-13(24)23-6-5-22(9-15(27)28)18(30)12(23)7-14(25)26/h1-4,12H,5-9H2,(H3,19,20)(H,21,29)(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyWXSHDDWPXWECMG-LBPRGKRZSA-N
XLogP-1.70
TPSA194.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

Tak 029
CID 9824171
SC-52012
CID 9805266
Ro 43-5054
CID 132121
{4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-2-oxo-piperazin-1-yl}-acetic acid
CID 10498794
{(S)-4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-3-carbamoylmethyl-2-oxo-piperazin-1-yl}-acetic acid
CID 10549931
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid
CID 10622650
((S)-4-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-3-methoxycarbonylmethyl-2-oxo-piperazin-1-yl)-acetic acid
CID 10670464
(R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-butyrylamino)-heptanoic acid
CID 44376533
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid methyl ester
CID 10765828
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 156015773
Sdz gpi 562
CID 9908440
(3S)-3-[(4-carbamimidoylbenzoyl)amino]-4-[4-(carboxymethoxy)piperidin-1-yl]-4-oxobutanoic acid
CID 10070740

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid (CID 10693378) is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is WXSHDDWPXWECMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O7/c19-16(20)10-1-3-11(4-2-10)17(29)21-8-13(24)23-6-5-22(9-15(27)28)18(30)12(23)7-14(25)26/h1-4,12H,5-9H2,(H3,19,20)(H,21,29)(H,25,26)(H,27,28)/t12-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 419.39 g/mol, XLogP of -1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).