3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C27H29F6N3O6 — CID 22904889

IUPAC3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F3N3O4.C2HF3O2/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34;3-2(4,5)1(6)7/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34);(H,6,7)
InChIKeyNNZNTSGTVPLMCX-UHFFFAOYSA-N
MW605.53 g/mol
LogP4.47
Rot. Bonds10

About 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904889) has the molecular formula C27H29F6N3O6 and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904889
Molecular FormulaC27H29F6N3O6
Molecular Weight605.53 g/mol
Exact Mass605.20
IUPAC Name3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F3N3O4.C2HF3O2/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34;3-2(4,5)1(6)7/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34);(H,6,7)
InChIKeyNNZNTSGTVPLMCX-UHFFFAOYSA-N
XLogP4.47
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904889) is 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NNZNTSGTVPLMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4.C2HF3O2/c26-25(27,28)19-8-5-18(6-9-19)15-31-21-10-7-17(4-2-1-3-12-29)14-20(21)24(35)30(16-22(31)32)13-11-23(33)34;3-2(4,5)1(6)7/h5-10,14H,1-4,11-13,15-16,29H2,(H,33,34);(H,6,7).
What are the key properties of 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.53 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).