tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

C20H27BrN4O5 — CID 14770708

IUPACtert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)23-12-17(26)24-15(9-13-7-5-4-6-8-13)18(27)22-11-14-10-16(21)25-30-14/h4-8,14-15H,9-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14?,15-/m0/s1
InChIKeySLINISQWQVLQSQ-LOACHALJSA-N
MW483.36 g/mol
LogP1.85
Rot. Bonds8

About tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 14770708) has the molecular formula C20H27BrN4O5 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID14770708
Molecular FormulaC20H27BrN4O5
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Nametert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)23-12-17(26)24-15(9-13-7-5-4-6-8-13)18(27)22-11-14-10-16(21)25-30-14/h4-8,14-15H,9-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14?,15-/m0/s1
InChIKeySLINISQWQVLQSQ-LOACHALJSA-N
XLogP1.85
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 14770708) is tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SLINISQWQVLQSQ-LOACHALJSA-N. The full InChI is InChI=1S/C20H27BrN4O5/c1-20(2,3)29-19(28)23-12-17(26)24-15(9-13-7-5-4-6-8-13)18(27)22-11-14-10-16(21)25-30-14/h4-8,14-15H,9-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 483.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 14770708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).