4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid

C33H33N5O5 — CID 67072388

IUPAC4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C33H33N5O5/c1-33(2,3)28(36-29(39)27-14-21-6-4-5-7-25(21)35-27)31(41)38-18-23-15-24(38)17-37(23)30(40)26-13-12-22(16-34-26)19-8-10-20(11-9-19)32(42)43/h4-14,16,23-24,28,35H,15,17-18H2,1-3H3,(H,36,39)(H,42,43)/t23-,24-,28+/m0/s1
InChIKeyCHSXWZYRGXZGGP-IBGGVINMSA-N
MW579.66 g/mol
LogP4.20
Rot. Bonds6

About 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid

4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid (PubChem CID 67072388) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid
PubChem CID67072388
Molecular FormulaC33H33N5O5
Molecular Weight579.66 g/mol
Exact Mass579.25
IUPAC Name4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C33H33N5O5/c1-33(2,3)28(36-29(39)27-14-21-6-4-5-7-25(21)35-27)31(41)38-18-23-15-24(38)17-37(23)30(40)26-13-12-22(16-34-26)19-8-10-20(11-9-19)32(42)43/h4-14,16,23-24,28,35H,15,17-18H2,1-3H3,(H,36,39)(H,42,43)/t23-,24-,28+/m0/s1
InChIKeyCHSXWZYRGXZGGP-IBGGVINMSA-N
XLogP4.20
TPSA135.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid (CID 67072388) is 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?
The InChIKey is CHSXWZYRGXZGGP-IBGGVINMSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-33(2,3)28(36-29(39)27-14-21-6-4-5-7-25(21)35-27)31(41)38-18-23-15-24(38)17-37(23)30(40)26-13-12-22(16-34-26)19-8-10-20(11-9-19)32(42)43/h4-14,16,23-24,28,35H,15,17-18H2,1-3H3,(H,36,39)(H,42,43)/t23-,24-,28+/m0/s1.
What are the key properties of 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid?
4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid has a molecular weight of 579.66 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 67072388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).