[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate

C24H32BrN3O6 — CID 11038797

IUPAC[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H32BrN3O6/c1-13(2)20(28(7)23(32)34-24(4,5)6)22(31)27-19(12-33-14(3)29)21(30)17-11-26-18-9-8-15(25)10-16(17)18/h8-11,13,19-20,26H,12H2,1-7H3,(H,27,31)/t19-,20+/m1/s1
InChIKeyVZPNWPNTIJLFQW-UXHICEINSA-N
MW538.44 g/mol
LogP4.05
Rot. Bonds8

About [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate

[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate (PubChem CID 11038797) has the molecular formula C24H32BrN3O6 and a molecular weight of 538.44 g/mol. Its IUPAC name is [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate
PubChem CID11038797
Molecular FormulaC24H32BrN3O6
Molecular Weight538.44 g/mol
Exact Mass537.15
IUPAC Name[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H32BrN3O6/c1-13(2)20(28(7)23(32)34-24(4,5)6)22(31)27-19(12-33-14(3)29)21(30)17-11-26-18-9-8-15(25)10-16(17)18/h8-11,13,19-20,26H,12H2,1-7H3,(H,27,31)/t19-,20+/m1/s1
InChIKeyVZPNWPNTIJLFQW-UXHICEINSA-N
XLogP4.05
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate with MolForge

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Related Compounds

[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
CID 101070794
1-(5-bromo-1H-indol-3-yl)-2-(ethylamino)propan-1-one
CID 162765701
2-amino-1-(5-bromo-1H-indol-3-yl)butan-1-one
CID 162765729
methyl 2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]oxypropanoate
CID 10760570
tert-butyl N-[1-(5-bromo-1H-indol-3-yl)propyl]-N-hydroxycarbamate
CID 121400058
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
1-(5-bromo-1H-indol-3-yl)-2-propylpentan-1-one
CID 82985397
(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate?
The IUPAC name of [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate (CID 11038797) is [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate.
What is the SMILES notation for [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate?
The canonical SMILES for [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate is CC(=O)OC[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate?
The InChIKey is VZPNWPNTIJLFQW-UXHICEINSA-N. The full InChI is InChI=1S/C24H32BrN3O6/c1-13(2)20(28(7)23(32)34-24(4,5)6)22(31)27-19(12-33-14(3)29)21(30)17-11-26-18-9-8-15(25)10-16(17)18/h8-11,13,19-20,26H,12H2,1-7H3,(H,27,31)/t19-,20+/m1/s1.
What are the key properties of [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate?
[(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate has a molecular weight of 538.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3-oxopropyl] acetate is sourced from PubChem (CID 11038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).