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

C19H20BrN5O5 — CID 6733129

IUPACbenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate
SMILESO=C(CCC(=O)Nc1ccc(Br)cn1)NCC(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrN5O5/c20-14-6-7-15(21-10-14)23-17(27)9-8-16(26)22-11-18(28)24-25-19(29)30-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,26)(H,24,28)(H,25,29)(H,21,23,27)
InChIKeySIKPZKUPJJELFA-UHFFFAOYSA-N
MW478.30 g/mol
LogP1.64
Rot. Bonds8

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

benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate (PubChem CID 6733129) has the molecular formula C19H20BrN5O5 and a molecular weight of 478.30 g/mol. Its IUPAC name is benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate
PubChem CID6733129
Molecular FormulaC19H20BrN5O5
Molecular Weight478.30 g/mol
Exact Mass477.06
IUPAC Namebenzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate
SMILESO=C(CCC(=O)Nc1ccc(Br)cn1)NCC(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrN5O5/c20-14-6-7-15(21-10-14)23-17(27)9-8-16(26)22-11-18(28)24-25-19(29)30-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,26)(H,24,28)(H,25,29)(H,21,23,27)
InChIKeySIKPZKUPJJELFA-UHFFFAOYSA-N
XLogP1.64
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 51.64
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]acetyl]amino]carbamate?
The IUPAC name of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate (CID 6733129) is benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate?
The canonical SMILES for benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate is O=C(CCC(=O)Nc1ccc(Br)cn1)NCC(=O)NNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate?
The InChIKey is SIKPZKUPJJELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O5/c20-14-6-7-15(21-10-14)23-17(27)9-8-16(26)22-11-18(28)24-25-19(29)30-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,22,26)(H,24,28)(H,25,29)(H,21,23,27).
What are the key properties of benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate?
benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate has a molecular weight of 478.30 g/mol, XLogP of 1.64, 8 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]acetyl]amino]carbamate is sourced from PubChem (CID 6733129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).