oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C34H47FN4O5 — CID 72948450

IUPACoxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1
InChIInChI=1S/C34H47FN4O5/c35-19-28(36)22-8-10-23(11-9-22)33(41)39-15-14-27(21-5-2-1-3-6-21)31(39)32(40)37-25-12-13-29-24(17-25)18-30(38-29)34(42)44-20-26-7-4-16-43-26/h12-13,17-18,21-23,26-28,31,38H,1-11,14-16,19-20,36H2,(H,37,40)/t22?,23?,26?,27-,28+,31-/m0/s1
InChIKeyGHONFNMMHVGTLP-CWCJAFIMSA-N
MW610.77 g/mol
LogP5.34
Rot. Bonds9

About oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72948450) has the molecular formula C34H47FN4O5 and a molecular weight of 610.77 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72948450
Molecular FormulaC34H47FN4O5
Molecular Weight610.77 g/mol
Exact Mass610.35
IUPAC Nameoxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1
InChIInChI=1S/C34H47FN4O5/c35-19-28(36)22-8-10-23(11-9-22)33(41)39-15-14-27(21-5-2-1-3-6-21)31(39)32(40)37-25-12-13-29-24(17-25)18-30(38-29)34(42)44-20-26-7-4-16-43-26/h12-13,17-18,21-23,26-28,31,38H,1-11,14-16,19-20,36H2,(H,37,40)/t22?,23?,26?,27-,28+,31-/m0/s1
InChIKeyGHONFNMMHVGTLP-CWCJAFIMSA-N
XLogP5.34
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72948450) is oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1.
What is the InChIKey of oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is GHONFNMMHVGTLP-CWCJAFIMSA-N. The full InChI is InChI=1S/C34H47FN4O5/c35-19-28(36)22-8-10-23(11-9-22)33(41)39-15-14-27(21-5-2-1-3-6-21)31(39)32(40)37-25-12-13-29-24(17-25)18-30(38-29)34(42)44-20-26-7-4-16-43-26/h12-13,17-18,21-23,26-28,31,38H,1-11,14-16,19-20,36H2,(H,37,40)/t22?,23?,26?,27-,28+,31-/m0/s1.
What are the key properties of oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 610.77 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72948450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).