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

C31H33N5O5 — CID 134247245

IUPAC2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methylindole-5-carboxylic acid
SMILESCn1c(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C31H33N5O5/c1-31(2,3)26(33-27(37)23-12-17-7-5-6-8-22(17)32-23)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41)9-10-24(19)34(25)4/h5-13,20-21,26,32H,14-16H2,1-4H3,(H,33,37)(H,40,41)/t20-,21-,26+/m0/s1
InChIKeyNHYSYTHYAMJVFU-ISJBWFOZSA-N
MW555.64 g/mol
LogP3.63
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]-1-methylindole-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]-1-methylindole-5-carboxylic acid (PubChem CID 134247245) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 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]-1-methylindole-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]-1-methylindole-5-carboxylic acid
PubChem CID134247245
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methylindole-5-carboxylic acid
SMILESCn1c(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)cc2cc(C(=O)O)ccc21
InChIInChI=1S/C31H33N5O5/c1-31(2,3)26(33-27(37)23-12-17-7-5-6-8-22(17)32-23)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41)9-10-24(19)34(25)4/h5-13,20-21,26,32H,14-16H2,1-4H3,(H,33,37)(H,40,41)/t20-,21-,26+/m0/s1
InChIKeyNHYSYTHYAMJVFU-ISJBWFOZSA-N
XLogP3.63
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methylindole-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]-1-methylindole-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]-1-methylindole-5-carboxylic acid (CID 134247245) is 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1-methylindole-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]-1-methylindole-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]-1-methylindole-5-carboxylic acid is Cn1c(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)cc2cc(C(=O)O)ccc21.
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]-1-methylindole-5-carboxylic acid?
The InChIKey is NHYSYTHYAMJVFU-ISJBWFOZSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-31(2,3)26(33-27(37)23-12-17-7-5-6-8-22(17)32-23)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41)9-10-24(19)34(25)4/h5-13,20-21,26,32H,14-16H2,1-4H3,(H,33,37)(H,40,41)/t20-,21-,26+/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]-1-methylindole-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]-1-methylindole-5-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 134247245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).