ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C33H44N4O7 — CID 70057292

IUPACethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(C(C)C)c2ccc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C33H44N4O7/c1-7-43-30(40)18-27(23-11-9-8-10-12-23)36-20-29(39)37(21(2)3)26-15-13-22(17-24(26)31(36)41)14-16-28(38)35-19-25(34)32(42)44-33(4,5)6/h8-13,15,17,21,25,27H,7,14,16,18-20,34H2,1-6H3,(H,35,38)
InChIKeyKVOVAJLJKVGHKG-UHFFFAOYSA-N
MW608.74 g/mol
LogP3.30
Rot. Bonds12

About ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 70057292) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
PubChem CID70057292
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Nameethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(C(C)C)c2ccc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C33H44N4O7/c1-7-43-30(40)18-27(23-11-9-8-10-12-23)36-20-29(39)37(21(2)3)26-15-13-22(17-24(26)31(36)41)14-16-28(38)35-19-25(34)32(42)44-33(4,5)6/h8-13,15,17,21,25,27H,7,14,16,18-20,34H2,1-6H3,(H,35,38)
InChIKeyKVOVAJLJKVGHKG-UHFFFAOYSA-N
XLogP3.30
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 70057292) is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(C(C)C)c2ccc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O.
What is the InChIKey of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The InChIKey is KVOVAJLJKVGHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-7-43-30(40)18-27(23-11-9-8-10-12-23)36-20-29(39)37(21(2)3)26-15-13-22(17-24(26)31(36)41)14-16-28(38)35-19-25(34)32(42)44-33(4,5)6/h8-13,15,17,21,25,27H,7,14,16,18-20,34H2,1-6H3,(H,35,38).
What are the key properties of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 608.74 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 70057292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).