(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid

C24H26Cl2N4O6 — CID 58193210

IUPAC(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid
SMILESN/C(=N\C(=O)CC[C@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H26Cl2N4O6/c25-17-2-1-3-18(26)16(17)12-22(34)30-24(28)29-21(33)9-6-14(23(35)36)11-20(32)19(27)10-13-4-7-15(31)8-5-13/h1-5,7-8,14,19,31H,6,9-12,27H2,(H,35,36)(H3,28,29,30,33,34)/t14-,19-/m1/s1
InChIKeyBVFMKCDKIRJKDS-AUUYWEPGSA-N
MW537.40 g/mol
LogP2.21
Rot. Bonds11

About (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid

(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid (PubChem CID 58193210) has the molecular formula C24H26Cl2N4O6 and a molecular weight of 537.40 g/mol. Its IUPAC name is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid
PubChem CID58193210
Molecular FormulaC24H26Cl2N4O6
Molecular Weight537.40 g/mol
Exact Mass536.12
IUPAC Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid
SMILESN/C(=N\C(=O)CC[C@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H26Cl2N4O6/c25-17-2-1-3-18(26)16(17)12-22(34)30-24(28)29-21(33)9-6-14(23(35)36)11-20(32)19(27)10-13-4-7-15(31)8-5-13/h1-5,7-8,14,19,31H,6,9-12,27H2,(H,35,36)(H3,28,29,30,33,34)/t14-,19-/m1/s1
InChIKeyBVFMKCDKIRJKDS-AUUYWEPGSA-N
XLogP2.21
TPSA185.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid?
The IUPAC name of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid (CID 58193210) is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid.
What is the SMILES notation for (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid?
The canonical SMILES for (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid is N/C(=N\C(=O)CC[C@H](CC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid?
The InChIKey is BVFMKCDKIRJKDS-AUUYWEPGSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6/c25-17-2-1-3-18(26)16(17)12-22(34)30-24(28)29-21(33)9-6-14(23(35)36)11-20(32)19(27)10-13-4-7-15(31)8-5-13/h1-5,7-8,14,19,31H,6,9-12,27H2,(H,35,36)(H3,28,29,30,33,34)/t14-,19-/m1/s1.
What are the key properties of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid?
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid has a molecular weight of 537.40 g/mol, XLogP of 2.21, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-(4-hydroxyphenyl)-4-oxohexanoic acid is sourced from PubChem (CID 58193210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).