methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate

C33H42N4O9 — CID 75214747

IUPACmethyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1
InChIInChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyGAFMFBMFEMXIHQ-UHFFFAOYSA-N
MW638.72 g/mol
LogP2.07
Rot. Bonds16

About methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate

methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate (PubChem CID 75214747) has the molecular formula C33H42N4O9 and a molecular weight of 638.72 g/mol. Its IUPAC name is methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate
PubChem CID75214747
Molecular FormulaC33H42N4O9
Molecular Weight638.72 g/mol
Exact Mass638.30
IUPAC Namemethyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1
InChIInChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyGAFMFBMFEMXIHQ-UHFFFAOYSA-N
XLogP2.07
TPSA192.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate (CID 75214747) is methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1.
What is the InChIKey of methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate?
The InChIKey is GAFMFBMFEMXIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41).
What are the key properties of methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate?
methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate has a molecular weight of 638.72 g/mol, XLogP of 2.07, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[[3-cyclohexyl-1-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 75214747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).