3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C29H30F3N5O7 — CID 22904990

IUPAC3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O5.C2HF3O2/c1-17-13-23(30-27(28)29-17)37-12-6-7-18-10-11-21-20(14-18)26(36)32(16-24(33)31(21)2)22(15-25(34)35)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-5,8-11,13-14,22H,6-7,12,15-16H2,1-2H3,(H,34,35)(H2,28,29,30);(H,6,7)
InChIKeyDCYANWPCGFSVCO-UHFFFAOYSA-N
MW617.58 g/mol
LogP3.65
Rot. Bonds9

About 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904990) has the molecular formula C29H30F3N5O7 and a molecular weight of 617.58 g/mol. Its IUPAC name is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904990
Molecular FormulaC29H30F3N5O7
Molecular Weight617.58 g/mol
Exact Mass617.21
IUPAC Name3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O5.C2HF3O2/c1-17-13-23(30-27(28)29-17)37-12-6-7-18-10-11-21-20(14-18)26(36)32(16-24(33)31(21)2)22(15-25(34)35)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-5,8-11,13-14,22H,6-7,12,15-16H2,1-2H3,(H,34,35)(H2,28,29,30);(H,6,7)
InChIKeyDCYANWPCGFSVCO-UHFFFAOYSA-N
XLogP3.65
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22904990) is 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(OCCCc2ccc3c(c2)C(=O)N(C(CC(=O)O)c2ccccc2)CC(=O)N3C)nc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DCYANWPCGFSVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5.C2HF3O2/c1-17-13-23(30-27(28)29-17)37-12-6-7-18-10-11-21-20(14-18)26(36)32(16-24(33)31(21)2)22(15-25(34)35)19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-5,8-11,13-14,22H,6-7,12,15-16H2,1-2H3,(H,34,35)(H2,28,29,30);(H,6,7).
What are the key properties of 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 617.58 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(2-amino-6-methylpyrimidin-4-yl)oxypropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).