benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid

C30H32F3N5O8 — CID 70013233

IUPACbenzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)OCc2ccccc2)c2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O6.C2HF3O2/c1-20-12-14-30-25(15-20)29-13-6-11-26(34)31-18-27(35)32-24(22-9-5-10-23(16-22)33(37)38)17-28(36)39-19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-5,7-10,12,14-16,24H,6,11,13,17-19H2,1H3,(H,29,30)(H,31,34)(H,32,35);(H,6,7)
InChIKeyRMQCRGQSRBMSDL-UHFFFAOYSA-N
MW647.61 g/mol
LogP4.23
Rot. Bonds14

About benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid

benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 70013233) has the molecular formula C30H32F3N5O8 and a molecular weight of 647.61 g/mol. Its IUPAC name is benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid
PubChem CID70013233
Molecular FormulaC30H32F3N5O8
Molecular Weight647.61 g/mol
Exact Mass647.22
IUPAC Namebenzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)OCc2ccccc2)c2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O6.C2HF3O2/c1-20-12-14-30-25(15-20)29-13-6-11-26(34)31-18-27(35)32-24(22-9-5-10-23(16-22)33(37)38)17-28(36)39-19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-5,7-10,12,14-16,24H,6,11,13,17-19H2,1H3,(H,29,30)(H,31,34)(H,32,35);(H,6,7)
InChIKeyRMQCRGQSRBMSDL-UHFFFAOYSA-N
XLogP4.23
TPSA189.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.61
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid (CID 70013233) is benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)OCc2ccccc2)c2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is RMQCRGQSRBMSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6.C2HF3O2/c1-20-12-14-30-25(15-20)29-13-6-11-26(34)31-18-27(35)32-24(22-9-5-10-23(16-22)33(37)38)17-28(36)39-19-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-5,7-10,12,14-16,24H,6,11,13,17-19H2,1H3,(H,29,30)(H,31,34)(H,32,35);(H,6,7).
What are the key properties of benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid?
benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 647.61 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70013233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).