tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate

C19H28BrN5O5 — CID 123974388

IUPACtert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate
SMILESCCC(CCNC(=O)OC(C)(C)C)NC(=O)N(C=O)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28BrN5O5/c1-5-14(10-11-21-18(29)30-19(2,3)4)23-17(28)25(12-26)24-16(27)22-15-8-6-13(20)7-9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,21,29)(H,23,28)(H2,22,24,27)
InChIKeyVWVRARMNAOGQBH-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate

tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate (PubChem CID 123974388) has the molecular formula C19H28BrN5O5 and a molecular weight of 486.37 g/mol. Its IUPAC name is tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate
PubChem CID123974388
Molecular FormulaC19H28BrN5O5
Molecular Weight486.37 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate
SMILESCCC(CCNC(=O)OC(C)(C)C)NC(=O)N(C=O)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H28BrN5O5/c1-5-14(10-11-21-18(29)30-19(2,3)4)23-17(28)25(12-26)24-16(27)22-15-8-6-13(20)7-9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,21,29)(H,23,28)(H2,22,24,27)
InChIKeyVWVRARMNAOGQBH-UHFFFAOYSA-N
XLogP3.35
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
CID 139240078
CID 139240078
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[3-(5-bromo-2-pyridinyl)-3-hydroxypropyl]carbamate
CID 86713197
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 118261852
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate (CID 123974388) is tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate is CCC(CCNC(=O)OC(C)(C)C)NC(=O)N(C=O)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate?
The InChIKey is VWVRARMNAOGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN5O5/c1-5-14(10-11-21-18(29)30-19(2,3)4)23-17(28)25(12-26)24-16(27)22-15-8-6-13(20)7-9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,21,29)(H,23,28)(H2,22,24,27).
What are the key properties of tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate?
tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate has a molecular weight of 486.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[(4-bromophenyl)carbamoylamino]-formylcarbamoyl]amino]pentyl]carbamate is sourced from PubChem (CID 123974388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).