(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid

C20H26Cl2N4O6 — CID 123489469

IUPAC(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](N)C(=O)C[C@H](C(=O)O)[C@@H](C)OC(=O)N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H26Cl2N4O6/c1-9(2)17(23)15(27)7-11(18(29)30)10(3)32-20(31)26-19(24)25-16(28)8-12-13(21)5-4-6-14(12)22/h4-6,9-11,17H,7-8,23H2,1-3H3,(H,29,30)(H3,24,25,26,28,31)/t10-,11+,17+/m1/s1
InChIKeyFXPGHOMROFCJBE-RLFDGXBXSA-N
MW489.36 g/mol
LogP2.14
Rot. Bonds9

About (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid

(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid (PubChem CID 123489469) has the molecular formula C20H26Cl2N4O6 and a molecular weight of 489.36 g/mol. Its IUPAC name is (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
PubChem CID123489469
Molecular FormulaC20H26Cl2N4O6
Molecular Weight489.36 g/mol
Exact Mass488.12
IUPAC Name(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](N)C(=O)C[C@H](C(=O)O)[C@@H](C)OC(=O)N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H26Cl2N4O6/c1-9(2)17(23)15(27)7-11(18(29)30)10(3)32-20(31)26-19(24)25-16(28)8-12-13(21)5-4-6-14(12)22/h4-6,9-11,17H,7-8,23H2,1-3H3,(H,29,30)(H3,24,25,26,28,31)/t10-,11+,17+/m1/s1
InChIKeyFXPGHOMROFCJBE-RLFDGXBXSA-N
XLogP2.14
TPSA174.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.14
H-Bond Donors ≤ 54
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

(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid
CID 58193331
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
CID 58193311
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 58193215
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
(2S)-2-amino-10-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-5,10-dioxodecanoic acid
CID 58193243
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl N-[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamate
CID 77177259
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
(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
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid?
The IUPAC name of (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid (CID 123489469) is (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid is CC(C)[C@H](N)C(=O)C[C@H](C(=O)O)[C@@H](C)OC(=O)N=C(N)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid?
The InChIKey is FXPGHOMROFCJBE-RLFDGXBXSA-N. The full InChI is InChI=1S/C20H26Cl2N4O6/c1-9(2)17(23)15(27)7-11(18(29)30)10(3)32-20(31)26-19(24)25-16(28)8-12-13(21)5-4-6-14(12)22/h4-6,9-11,17H,7-8,23H2,1-3H3,(H,29,30)(H3,24,25,26,28,31)/t10-,11+,17+/m1/s1.
What are the key properties of (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid?
(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid has a molecular weight of 489.36 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 123489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).