(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid

C21H28Cl2N4O5 — CID 58193215

IUPAC(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC(C)(C)CC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C21H28Cl2N4O5/c1-11(2)18(19(31)32)25-16(29)9-21(3,4)10-17(30)27-20(24)26-15(28)8-12-13(22)6-5-7-14(12)23/h5-7,11,18H,8-10H2,1-4H3,(H,25,29)(H,31,32)(H3,24,26,27,28,30)/t18-/m0/s1
InChIKeyQIWQHFKJFADFPZ-SFHVURJKSA-N
MW487.38 g/mol
LogP2.53
Rot. Bonds9

About (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 58193215) has the molecular formula C21H28Cl2N4O5 and a molecular weight of 487.38 g/mol. Its IUPAC name is (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID58193215
Molecular FormulaC21H28Cl2N4O5
Molecular Weight487.38 g/mol
Exact Mass486.14
IUPAC Name(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC(C)(C)CC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C21H28Cl2N4O5/c1-11(2)18(19(31)32)25-16(29)9-21(3,4)10-17(30)27-20(24)26-15(28)8-12-13(22)6-5-7-14(12)23/h5-7,11,18H,8-10H2,1-4H3,(H,25,29)(H,31,32)(H3,24,26,27,28,30)/t18-/m0/s1
InChIKeyQIWQHFKJFADFPZ-SFHVURJKSA-N
XLogP2.53
TPSA150.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
CID 58193311
(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
CID 123489469
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S)-2-amino-10-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-5,10-dioxodecanoic acid
CID 58193243
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
(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
N-[bis(15N)(azanyl)(113C)methylidene]-2-(2,6-dichlorophenyl)acetamide
CID 171391513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 58193215) is (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CC(C)(C)CC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is QIWQHFKJFADFPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28Cl2N4O5/c1-11(2)18(19(31)32)25-16(29)9-21(3,4)10-17(30)27-20(24)26-15(28)8-12-13(22)6-5-7-14(12)23/h5-7,11,18H,8-10H2,1-4H3,(H,25,29)(H,31,32)(H3,24,26,27,28,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 487.38 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 58193215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).