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

C19H30N6O7 — CID 10766137

IUPAC2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid
SMILESNC(N)=NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIInChI=1S/C19H30N6O7/c20-19(21)23-8-11-1-3-12(4-2-11)17(31)22-9-14(26)25-6-5-24(10-16(29)30)18(32)13(25)7-15(27)28/h11-13H,1-10H2,(H,22,31)(H,27,28)(H,29,30)(H4,20,21,23)/t11?,12?,13-/m0/s1
InChIKeyKHKDDKWZUSWRPL-BPCQOVAHSA-N
MW454.48 g/mol
LogP-2.22
Rot. Bonds9

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

2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10766137) has the molecular formula C19H30N6O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID10766137
Molecular FormulaC19H30N6O7
Molecular Weight454.48 g/mol
Exact Mass454.22
IUPAC Name2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid
SMILESNC(N)=NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIInChI=1S/C19H30N6O7/c20-19(21)23-8-11-1-3-12(4-2-11)17(31)22-9-14(26)25-6-5-24(10-16(29)30)18(32)13(25)7-15(27)28/h11-13H,1-10H2,(H,22,31)(H,27,28)(H,29,30)(H4,20,21,23)/t11?,12?,13-/m0/s1
InChIKeyKHKDDKWZUSWRPL-BPCQOVAHSA-N
XLogP-2.22
TPSA208.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 5-2.22
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

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(S)-N-((R)-1-Carbamoyl-2-cyclohexyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid (CID 10766137) is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid is NC(N)=NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is KHKDDKWZUSWRPL-BPCQOVAHSA-N. The full InChI is InChI=1S/C19H30N6O7/c20-19(21)23-8-11-1-3-12(4-2-11)17(31)22-9-14(26)25-6-5-24(10-16(29)30)18(32)13(25)7-15(27)28/h11-13H,1-10H2,(H,22,31)(H,27,28)(H,29,30)(H4,20,21,23)/t11?,12?,13-/m0/s1.
What are the key properties of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 454.48 g/mol, XLogP of -2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10766137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).