methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate

C32H30BrN5O9S — CID 11216360

IUPACmethyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C32H30BrN5O9S/c1-17(2)26(31-36-28(32(41)46-3)29(47-31)21-16-34-27-20(21)7-6-8-22(27)33)35-30(40)23(15-18-11-13-19(39)14-12-18)37-48(44,45)25-10-5-4-9-24(25)38(42)43/h4-14,16-17,23,26,34,37,39H,15H2,1-3H3,(H,35,40)/t23-,26-/m0/s1
InChIKeyUBRXKFPGSRQQJH-OZXSUGGESA-N
MW740.59 g/mol
LogP5.39
Rot. Bonds12

About methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate

methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate (PubChem CID 11216360) has the molecular formula C32H30BrN5O9S and a molecular weight of 740.59 g/mol. Its IUPAC name is methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
PubChem CID11216360
Molecular FormulaC32H30BrN5O9S
Molecular Weight740.59 g/mol
Exact Mass739.09
IUPAC Namemethyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C32H30BrN5O9S/c1-17(2)26(31-36-28(32(41)46-3)29(47-31)21-16-34-27-20(21)7-6-8-22(27)33)35-30(40)23(15-18-11-13-19(39)14-12-18)37-48(44,45)25-10-5-4-9-24(25)38(42)43/h4-14,16-17,23,26,34,37,39H,15H2,1-3H3,(H,35,40)/t23-,26-/m0/s1
InChIKeyUBRXKFPGSRQQJH-OZXSUGGESA-N
XLogP5.39
TPSA206.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.59
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 59595033
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 69088764
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935372
methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 44588145
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
CID 25131825
methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylprop-2-enyl]-1,3-oxazole-4-carboxylate
CID 89114728
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
3-methyl-N-naphthalen-1-yl-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 2891907
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 71403301
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate (CID 11216360) is methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)C)oc1-c1c[nH]c2c(Br)cccc12.
What is the InChIKey of methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is UBRXKFPGSRQQJH-OZXSUGGESA-N. The full InChI is InChI=1S/C32H30BrN5O9S/c1-17(2)26(31-36-28(32(41)46-3)29(47-31)21-16-34-27-20(21)7-6-8-22(27)33)35-30(40)23(15-18-11-13-19(39)14-12-18)37-48(44,45)25-10-5-4-9-24(25)38(42)43/h4-14,16-17,23,26,34,37,39H,15H2,1-3H3,(H,35,40)/t23-,26-/m0/s1.
What are the key properties of methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 740.59 g/mol, XLogP of 5.39, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11216360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).