benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate

C26H26BrN5O5 — CID 6733233

IUPACbenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate
SMILESO=C(CCC(=O)NC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C26H26BrN5O5/c27-20-11-12-22(28-16-20)30-24(34)14-13-23(33)29-21(15-18-7-3-1-4-8-18)25(35)31-32-26(36)37-17-19-9-5-2-6-10-19/h1-12,16,21H,13-15,17H2,(H,29,33)(H,31,35)(H,32,36)(H,28,30,34)
InChIKeyNLKBWOGZLRDBEF-UHFFFAOYSA-N
MW568.43 g/mol
LogP3.25
Rot. Bonds10

About benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate

benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate (PubChem CID 6733233) has the molecular formula C26H26BrN5O5 and a molecular weight of 568.43 g/mol. Its IUPAC name is benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate
PubChem CID6733233
Molecular FormulaC26H26BrN5O5
Molecular Weight568.43 g/mol
Exact Mass567.11
IUPAC Namebenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate
SMILESO=C(CCC(=O)NC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C26H26BrN5O5/c27-20-11-12-22(28-16-20)30-24(34)14-13-23(33)29-21(15-18-7-3-1-4-8-18)25(35)31-32-26(36)37-17-19-9-5-2-6-10-19/h1-12,16,21H,13-15,17H2,(H,29,33)(H,31,35)(H,32,36)(H,28,30,34)
InChIKeyNLKBWOGZLRDBEF-UHFFFAOYSA-N
XLogP3.25
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.43
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate?
The IUPAC name of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate (CID 6733233) is benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate?
The canonical SMILES for benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate is O=C(CCC(=O)NC(Cc1ccccc1)C(=O)NNC(=O)OCc1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate?
The InChIKey is NLKBWOGZLRDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O5/c27-20-11-12-22(28-16-20)30-24(34)14-13-23(33)29-21(15-18-7-3-1-4-8-18)25(35)31-32-26(36)37-17-19-9-5-2-6-10-19/h1-12,16,21H,13-15,17H2,(H,29,33)(H,31,35)(H,32,36)(H,28,30,34).
What are the key properties of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate?
benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate has a molecular weight of 568.43 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate is sourced from PubChem (CID 6733233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).