methyl 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-carboxylate

C31H33N5O5 — CID 44624057

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C31H33N5O5/c1-31(2,3)26(34-27(37)24-12-17-7-5-6-8-22(17)32-24)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41-4)9-10-23(19)33-25/h5-13,20-21,26,32-33H,14-16H2,1-4H3,(H,34,37)/t20-,21-,26+/m0/s1
InChIKeyPKLNTNVVBBRHJD-ISJBWFOZSA-N
MW555.64 g/mol
LogP3.71
Rot. Bonds5

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 44624057) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID44624057
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)cc2c1
InChIInChI=1S/C31H33N5O5/c1-31(2,3)26(34-27(37)24-12-17-7-5-6-8-22(17)32-24)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41-4)9-10-23(19)33-25/h5-13,20-21,26,32-33H,14-16H2,1-4H3,(H,34,37)/t20-,21-,26+/m0/s1
InChIKeyPKLNTNVVBBRHJD-ISJBWFOZSA-N
XLogP3.71
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 44624057) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)cc2c1.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is PKLNTNVVBBRHJD-ISJBWFOZSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-31(2,3)26(34-27(37)24-12-17-7-5-6-8-22(17)32-24)29(39)36-16-20-14-21(36)15-35(20)28(38)25-13-19-11-18(30(40)41-4)9-10-23(19)33-25/h5-13,20-21,26,32-33H,14-16H2,1-4H3,(H,34,37)/t20-,21-,26+/m0/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 44624057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).