(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide

C20H28Cl2N4O3 — CID 162205665

IUPAC(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)[C@H](CC(=O)[C@H](N)C(C)C)C(C)C
InChIInChI=1S/C20H28Cl2N4O3/c1-10(2)12(8-16(27)18(23)11(3)4)19(29)26-20(24)25-17(28)9-13-14(21)6-5-7-15(13)22/h5-7,10-12,18H,8-9,23H2,1-4H3,(H3,24,25,26,28,29)/t12-,18-/m1/s1
InChIKeyZSDRLVCQRKOUKF-KZULUSFZSA-N
MW443.38 g/mol
LogP2.92
Rot. Bonds8

About (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide

(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 162205665) has the molecular formula C20H28Cl2N4O3 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

Compound Name(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
PubChem CID162205665
Molecular FormulaC20H28Cl2N4O3
Molecular Weight443.38 g/mol
Exact Mass442.15
IUPAC Name(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)[C@H](CC(=O)[C@H](N)C(C)C)C(C)C
InChIInChI=1S/C20H28Cl2N4O3/c1-10(2)12(8-16(27)18(23)11(3)4)19(29)26-20(24)25-17(28)9-13-14(21)6-5-7-15(13)22/h5-7,10-12,18H,8-9,23H2,1-4H3,(H3,24,25,26,28,29)/t12-,18-/m1/s1
InChIKeyZSDRLVCQRKOUKF-KZULUSFZSA-N
XLogP2.92
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.92
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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Related Compounds

(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S,5S)-5-amino-2-[(1R)-1-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]carbamoyloxy]ethyl]-6-methyl-4-oxoheptanoic acid
CID 123489469
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
CID 173475171
CID 173475171
(2R,5R)-5-amino-2-[3-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3-oxopropyl]-6-methyl-4-oxoheptanoic acid
CID 58193331
4-(diaminomethyl)-N-[2-(2,6-dichlorophenyl)acetyl]benzamide
CID 21056391
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide?
The IUPAC name of (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide (CID 162205665) is (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide.
What is the SMILES notation for (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide?
The canonical SMILES for (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide is [H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)[C@H](CC(=O)[C@H](N)C(C)C)C(C)C.
What is the InChIKey of (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide?
The InChIKey is ZSDRLVCQRKOUKF-KZULUSFZSA-N. The full InChI is InChI=1S/C20H28Cl2N4O3/c1-10(2)12(8-16(27)18(23)11(3)4)19(29)26-20(24)25-17(28)9-13-14(21)6-5-7-15(13)22/h5-7,10-12,18H,8-9,23H2,1-4H3,(H3,24,25,26,28,29)/t12-,18-/m1/s1.
What are the key properties of (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide?
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 443.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 162205665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).