2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid

C30H31N5O5 — CID 67481325

IUPAC2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(C(=O)O)ccc2[nH]1
InChIInChI=1S/C30H31N5O5/c1-30(2,3)25(33-26(36)23-11-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-12-18-10-17(29(39)40)8-9-22(18)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)(H,39,40)/t19-,20-,25+/m0/s1
InChIKeyHHUZWBNTBDCHMM-ZYLNGJIFSA-N
MW541.61 g/mol
LogP3.62
Rot. Bonds5

About 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid

2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid (PubChem CID 67481325) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid
PubChem CID67481325
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(C(=O)O)ccc2[nH]1
InChIInChI=1S/C30H31N5O5/c1-30(2,3)25(33-26(36)23-11-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-12-18-10-17(29(39)40)8-9-22(18)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)(H,39,40)/t19-,20-,25+/m0/s1
InChIKeyHHUZWBNTBDCHMM-ZYLNGJIFSA-N
XLogP3.62
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid (CID 67481325) is 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2cc(C(=O)O)ccc2[nH]1.
What is the InChIKey of 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid?
The InChIKey is HHUZWBNTBDCHMM-ZYLNGJIFSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-30(2,3)25(33-26(36)23-11-16-6-4-5-7-21(16)31-23)28(38)35-15-19-13-20(35)14-34(19)27(37)24-12-18-10-17(29(39)40)8-9-22(18)32-24/h4-12,19-20,25,31-32H,13-15H2,1-3H3,(H,33,36)(H,39,40)/t19-,20-,25+/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid?
2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67481325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).