[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

C28H31BrN3O5+ — CID 7154773

IUPAC[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1[C@@H]([NH2+]CC(=O)OC)c1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1/t23-,26-/m0/s1
InChIKeyPGEDUGADHPVZOB-OZXSUGGESA-O
MW569.48 g/mol
LogP3.92
Rot. Bonds11

About [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (PubChem CID 7154773) has the molecular formula C28H31BrN3O5+ and a molecular weight of 569.48 g/mol. Its IUPAC name is [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
PubChem CID7154773
Molecular FormulaC28H31BrN3O5+
Molecular Weight569.48 g/mol
Exact Mass568.14
IUPAC Name[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1[C@@H]([NH2+]CC(=O)OC)c1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1/t23-,26-/m0/s1
InChIKeyPGEDUGADHPVZOB-OZXSUGGESA-O
XLogP3.92
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium with MolForge

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Related Compounds

methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7155317
2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid
CID 4665515
benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 118880395
[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
CID 5080723
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
[(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
[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 3510539
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034

Frequently Asked Questions

What is the IUPAC name of [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (CID 7154773) is [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1[C@@H]([NH2+]CC(=O)OC)c1ccccc1.
What is the InChIKey of [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is PGEDUGADHPVZOB-OZXSUGGESA-O. The full InChI is InChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35)/p+1/t23-,26-/m0/s1.
What are the key properties of [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 569.48 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 7154773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).