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

C18H22Cl2N4O5 — CID 58193311

IUPAC(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
SMILESC[C@@H](N)C(=O)C[C@@H](CCC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H22Cl2N4O5/c1-9(21)14(25)7-10(17(28)29)5-6-15(26)23-18(22)24-16(27)8-11-12(19)3-2-4-13(11)20/h2-4,9-10H,5-8,21H2,1H3,(H,28,29)(H3,22,23,24,26,27)/t9-,10-/m1/s1
InChIKeyVXDISYCCOIBDSG-NXEZZACHSA-N
MW445.30 g/mol
LogP1.28
Rot. Bonds9

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

(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid (PubChem CID 58193311) has the molecular formula C18H22Cl2N4O5 and a molecular weight of 445.30 g/mol. Its IUPAC name is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
PubChem CID58193311
Molecular FormulaC18H22Cl2N4O5
Molecular Weight445.30 g/mol
Exact Mass444.10
IUPAC Name(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid
SMILESC[C@@H](N)C(=O)C[C@@H](CCC(=O)/N=C(\N)NC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H22Cl2N4O5/c1-9(21)14(25)7-10(17(28)29)5-6-15(26)23-18(22)24-16(27)8-11-12(19)3-2-4-13(11)20/h2-4,9-10H,5-8,21H2,1H3,(H,28,29)(H3,22,23,24,26,27)/t9-,10-/m1/s1
InChIKeyVXDISYCCOIBDSG-NXEZZACHSA-N
XLogP1.28
TPSA164.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 51.28
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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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]-6-(4-hydroxyphenyl)-4-oxohexanoic acid
CID 58193210
(2S)-2-amino-10-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-5,10-dioxodecanoic acid
CID 58193243
(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
CID 123489469
(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-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
N-[bis(15N)(azanyl)(113C)methylidene]-2-(2,6-dichlorophenyl)acetamide
CID 171391513
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
CID 54505860
(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-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665

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]-4-oxohexanoic acid?
The IUPAC name of (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid (CID 58193311) is (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-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]-4-oxohexanoic acid?
The canonical SMILES for (2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid is 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]-4-oxohexanoic acid?
The InChIKey is VXDISYCCOIBDSG-NXEZZACHSA-N. The full InChI is InChI=1S/C18H22Cl2N4O5/c1-9(21)14(25)7-10(17(28)29)5-6-15(26)23-18(22)24-16(27)8-11-12(19)3-2-4-13(11)20/h2-4,9-10H,5-8,21H2,1H3,(H,28,29)(H3,22,23,24,26,27)/t9-,10-/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]-4-oxohexanoic acid?
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-4-oxohexanoic acid has a molecular weight of 445.30 g/mol, XLogP of 1.28, 9 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]-4-oxohexanoic acid is sourced from PubChem (CID 58193311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).