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

C18H22N6O6 — CID 10549931

IUPAC2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(N)=O)cc1
InChIInChI=1S/C18H22N6O6/c19-13(25)7-12-18(30)23(9-15(27)28)5-6-24(12)14(26)8-22-17(29)11-3-1-10(2-4-11)16(20)21/h1-4,12H,5-9H2,(H2,19,25)(H3,20,21)(H,22,29)(H,27,28)/t12-/m0/s1
InChIKeyIMITZVDOIBEPNT-LBPRGKRZSA-N
MW418.41 g/mol
LogP-2.30
Rot. Bonds8

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

2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10549931) has the molecular formula C18H22N6O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID10549931
Molecular FormulaC18H22N6O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Name2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(N)=O)cc1
InChIInChI=1S/C18H22N6O6/c19-13(25)7-12-18(30)23(9-15(27)28)5-6-24(12)14(26)8-22-17(29)11-3-1-10(2-4-11)16(20)21/h1-4,12H,5-9H2,(H2,19,25)(H3,20,21)(H,22,29)(H,27,28)/t12-/m0/s1
InChIKeyIMITZVDOIBEPNT-LBPRGKRZSA-N
XLogP-2.30
TPSA199.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-2.30
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

Melagatran
CID 183797
Tak 029
CID 9824171
Ro-44-3888
CID 9907685
Ro 43-5054
CID 132121
{4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-2-oxo-piperazin-1-yl}-acetic acid
CID 10498794
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
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10693378
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
((1-((2R)-2-(4-Carbamimidoylbenzamido)propanoyl)piperidin-4-yl)oxy)acetic acid
CID 9999584
2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid
CID 10070706

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (CID 10549931) is 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(N)=O)cc1.
What is the InChIKey of 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is IMITZVDOIBEPNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N6O6/c19-13(25)7-12-18(30)23(9-15(27)28)5-6-24(12)14(26)8-22-17(29)11-3-1-10(2-4-11)16(20)21/h1-4,12H,5-9H2,(H2,19,25)(H3,20,21)(H,22,29)(H,27,28)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 418.41 g/mol, XLogP of -2.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-amino-2-oxoethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10549931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).