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

C20H25N5O7 — CID 10765828

IUPAC2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)OC)cc1
InChIInChI=1S/C20H25N5O7/c1-32-17(29)7-6-14-20(31)24(11-16(27)28)8-9-25(14)15(26)10-23-19(30)13-4-2-12(3-5-13)18(21)22/h2-5,14H,6-11H2,1H3,(H3,21,22)(H,23,30)(H,27,28)/t14-/m0/s1
InChIKeyCRYXEQGCGZTMIV-AWEZNQCLSA-N
MW447.45 g/mol
LogP-1.22
Rot. Bonds9

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

2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10765828) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
PubChem CID10765828
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)OC)cc1
InChIInChI=1S/C20H25N5O7/c1-32-17(29)7-6-14-20(31)24(11-16(27)28)8-9-25(14)15(26)10-23-19(30)13-4-2-12(3-5-13)18(21)22/h2-5,14H,6-11H2,1H3,(H3,21,22)(H,23,30)(H,27,28)/t14-/m0/s1
InChIKeyCRYXEQGCGZTMIV-AWEZNQCLSA-N
XLogP-1.22
TPSA183.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Proglumide
CID 4922
Tak 029
CID 9824171
{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
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10693378
3-((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-propionic acid
CID 10788947
3-((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-propionic acid methyl ester
CID 10813355
N-[N-[5-(p-amidinobenzamido)valeryl]-L-alpha-aspartyl]-3-phenyl-L-alanine
CID 10256303
{1-[3-(4-Carbamimidoyl-2-fluoro-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10530357
{1-[3-(4-Carbamimidoyl-benzoylamino)-2,2-dimethyl-hexanoyl]-piperidin-4-yl}-acetic acid
CID 10626357
{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-methoxycarbonylmethyl-3-oxo-piperazin-2-yl}-acetic acid
CID 10670418

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid (CID 10765828) is 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)OC)cc1.
What is the InChIKey of 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is CRYXEQGCGZTMIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-32-17(29)7-6-14-20(31)24(11-16(27)28)8-9-25(14)15(26)10-23-19(30)13-4-2-12(3-5-13)18(21)22/h2-5,14H,6-11H2,1H3,(H3,21,22)(H,23,30)(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 447.45 g/mol, XLogP of -1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10765828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).