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

C35H49FN4O5 — CID 72948451

IUPACoxan-4-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)OCC4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H49FN4O5/c36-20-29(37)24-6-8-25(9-7-24)34(42)40-15-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(18-27)19-31(39-30)35(43)45-21-22-13-16-44-17-14-22/h10-11,18-19,22-25,28-29,32,39H,1-9,12-17,20-21,37H2,(H,38,41)/t24?,25?,28-,29+,32-/m0/s1
InChIKeyQDRWMULFWIPTHX-XRPLTTNYSA-N
MW624.80 g/mol
LogP5.59
Rot. Bonds9

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

oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72948451) has the molecular formula C35H49FN4O5 and a molecular weight of 624.80 g/mol. Its IUPAC name is oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72948451
Molecular FormulaC35H49FN4O5
Molecular Weight624.80 g/mol
Exact Mass624.37
IUPAC Nameoxan-4-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)OCC4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H49FN4O5/c36-20-29(37)24-6-8-25(9-7-24)34(42)40-15-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(18-27)19-31(39-30)35(43)45-21-22-13-16-44-17-14-22/h10-11,18-19,22-25,28-29,32,39H,1-9,12-17,20-21,37H2,(H,38,41)/t24?,25?,28-,29+,32-/m0/s1
InChIKeyQDRWMULFWIPTHX-XRPLTTNYSA-N
XLogP5.59
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze oxan-4-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 oxan-4-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 oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72948451) is oxan-4-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 oxan-4-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 oxan-4-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)OCC4CCOCC4)cc3c2)CC1.
What is the InChIKey of oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is QDRWMULFWIPTHX-XRPLTTNYSA-N. The full InChI is InChI=1S/C35H49FN4O5/c36-20-29(37)24-6-8-25(9-7-24)34(42)40-15-12-28(23-4-2-1-3-5-23)32(40)33(41)38-27-10-11-30-26(18-27)19-31(39-30)35(43)45-21-22-13-16-44-17-14-22/h10-11,18-19,22-25,28-29,32,39H,1-9,12-17,20-21,37H2,(H,38,41)/t24?,25?,28-,29+,32-/m0/s1.
What are the key properties of oxan-4-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
oxan-4-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 624.80 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-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 72948451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).