[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

C27H29BrN3O5+ — CID 7155317

IUPAC[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+][C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H28BrN3O5/c1-35-25(33)17-30-26(20-10-6-3-7-11-20)22-16-21(28)12-13-23(22)31-24(32)14-15-29-27(34)36-18-19-8-4-2-5-9-19/h2-13,16,26,30H,14-15,17-18H2,1H3,(H,29,34)(H,31,32)/p+1/t26-/m1/s1
InChIKeyFPLXBTKFDZPYMU-AREMUKBSSA-O
MW555.45 g/mol
LogP3.53
Rot. Bonds11

About [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (PubChem CID 7155317) has the molecular formula C27H29BrN3O5+ and a molecular weight of 555.45 g/mol. Its IUPAC name is [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
PubChem CID7155317
Molecular FormulaC27H29BrN3O5+
Molecular Weight555.45 g/mol
Exact Mass554.13
IUPAC Name[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+][C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H28BrN3O5/c1-35-25(33)17-30-26(20-10-6-3-7-11-20)22-16-21(28)12-13-23(22)31-24(32)14-15-29-27(34)36-18-19-8-4-2-5-9-19/h2-13,16,26,30H,14-15,17-18H2,1H3,(H,29,34)(H,31,32)/p+1/t26-/m1/s1
InChIKeyFPLXBTKFDZPYMU-AREMUKBSSA-O
XLogP3.53
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium with MolForge

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Related Compounds

[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7154773
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
CID 5080723
[(R)-[5-chloro-2-[(4-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 2133558
benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
CID 3678722
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 3510539
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475

Frequently Asked Questions

What is the IUPAC name of [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (CID 7155317) is [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is COC(=O)C[NH2+][C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is FPLXBTKFDZPYMU-AREMUKBSSA-O. The full InChI is InChI=1S/C27H28BrN3O5/c1-35-25(33)17-30-26(20-10-6-3-7-11-20)22-16-21(28)12-13-23(22)31-24(32)14-15-29-27(34)36-18-19-8-4-2-5-9-19/h2-13,16,26,30H,14-15,17-18H2,1H3,(H,29,34)(H,31,32)/p+1/t26-/m1/s1.
What are the key properties of [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 555.45 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 7155317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).