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

C20H26Cl2N4O5 — CID 58193331

IUPAC(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@@H](N)C(=O)C[C@@H](CCC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H26Cl2N4O5/c1-10(2)18(23)15(27)8-11(19(30)31)6-7-16(28)25-20(24)26-17(29)9-12-13(21)4-3-5-14(12)22/h3-5,10-11,18H,6-9,23H2,1-2H3,(H,30,31)(H3,24,25,26,28,29)/t11-,18-/m1/s1
InChIKeyOSVARRXSAPCARY-ADLMAVQZSA-N
MW473.36 g/mol
LogP1.92
Rot. Bonds10

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

(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid (PubChem CID 58193331) has the molecular formula C20H26Cl2N4O5 and a molecular weight of 473.36 g/mol. Its IUPAC name is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid
PubChem CID58193331
Molecular FormulaC20H26Cl2N4O5
Molecular Weight473.36 g/mol
Exact Mass472.13
IUPAC Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@@H](N)C(=O)C[C@@H](CCC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H26Cl2N4O5/c1-10(2)18(23)15(27)8-11(19(30)31)6-7-16(28)25-20(24)26-17(29)9-12-13(21)4-3-5-14(12)22/h3-5,10-11,18H,6-9,23H2,1-2H3,(H,30,31)(H3,24,25,26,28,29)/t11-,18-/m1/s1
InChIKeyOSVARRXSAPCARY-ADLMAVQZSA-N
XLogP1.92
TPSA164.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-methyl-4-oxoheptanoic acid?
The IUPAC name of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid (CID 58193331) is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic 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-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid is CC(C)[C@@H](N)C(=O)C[C@@H](CCC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid?
The InChIKey is OSVARRXSAPCARY-ADLMAVQZSA-N. The full InChI is InChI=1S/C20H26Cl2N4O5/c1-10(2)18(23)15(27)8-11(19(30)31)6-7-16(28)25-20(24)26-17(29)9-12-13(21)4-3-5-14(12)22/h3-5,10-11,18H,6-9,23H2,1-2H3,(H,30,31)(H3,24,25,26,28,29)/t11-,18-/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-methyl-4-oxoheptanoic acid?
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid has a molecular weight of 473.36 g/mol, XLogP of 1.92, 10 rotatable bonds, 4 hydrogen bond donors, and 5 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-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 58193331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).