(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C43H56Cl3N5O9 — CID 166748715

About (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 166748715) has the molecular formula C43H56Cl3N5O9 and a molecular weight of 893.31 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
• PubChem CID: 166748715
• Molecular Formula: C43H56Cl3N5O9
• Molecular Weight: 893.31 g/mol
• Exact Mass: 891.31
• IUPAC Name: (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
• SMILES: CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.CON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)O
• InChI: InChI=1S/C26H39ClN4O6.C17H17Cl2NO3/c1-29(2)23(32)14-13-21(25(34)30(3)37-4)28-24(33)22(16-18-9-6-5-7-10-18)31(26(35)36)17-19-11-8-12-20(27)15-19;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h8,11-12,15,18,21-22H,5-7,9-10,13-14,16-17H2,1-4H3,(H,28,33)(H,35,36);4-9,20H,3,10H2,1-2H3/t21-,22-;/m0./s1
• InChIKey: OKEXOQROOTXVTQ-VROPFNGYSA-N
• XLogP: 8.73
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.31
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?

The IUPAC name of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 166748715) is (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

What is the SMILES notation for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?

The canonical SMILES for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.CON(C)C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@H](CC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)O.

What is the InChIKey of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?

The InChIKey is OKEXOQROOTXVTQ-VROPFNGYSA-N. The full InChI is InChI=1S/C26H39ClN4O6.C17H17Cl2NO3/c1-29(2)23(32)14-13-21(25(34)30(3)37-4)28-24(33)22(16-18-9-6-5-7-10-18)31(26(35)36)17-19-11-8-12-20(27)15-19;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h8,11-12,15,18,21-22H,5-7,9-10,13-14,16-17H2,1-4H3,(H,28,33)(H,35,36);4-9,20H,3,10H2,1-2H3/t21-,22-;/m0./s1.

What are the key properties of (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?

(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 893.31 g/mol, XLogP of 8.73, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-5-(dimethylamino)-1-[methoxy(methyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 166748715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).