2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C35H44FN5O5 — CID 72949354

IUPAC2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-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)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H44FN5O5/c36-22-29(37)24-6-8-25(9-7-24)34(43)41-13-12-28(23-4-2-1-3-5-23)32(41)33(42)38-27-10-11-30-26(20-27)21-31(39-30)35(44)46-19-16-40-14-17-45-18-15-40/h1-5,10-11,20-21,24-25,28-29,32,39H,6-9,12-19,22,37H2,(H,38,42)/t24?,25?,28-,29-,32+/m1/s1
InChIKeyRXMBLYDJZIQPKX-JHVXCGIQSA-N
MW633.76 g/mol
LogP4.08
Rot. Bonds10

About 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949354) has the molecular formula C35H44FN5O5 and a molecular weight of 633.76 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72949354
Molecular FormulaC35H44FN5O5
Molecular Weight633.76 g/mol
Exact Mass633.33
IUPAC Name2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-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)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C35H44FN5O5/c36-22-29(37)24-6-8-25(9-7-24)34(43)41-13-12-28(23-4-2-1-3-5-23)32(41)33(42)38-27-10-11-30-26(20-27)21-31(39-30)35(44)46-19-16-40-14-17-45-18-15-40/h1-5,10-11,20-21,24-25,28-29,32,39H,6-9,12-19,22,37H2,(H,38,42)/t24?,25?,28-,29-,32+/m1/s1
InChIKeyRXMBLYDJZIQPKX-JHVXCGIQSA-N
XLogP4.08
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.76
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949354) is 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-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)OCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is RXMBLYDJZIQPKX-JHVXCGIQSA-N. The full InChI is InChI=1S/C35H44FN5O5/c36-22-29(37)24-6-8-25(9-7-24)34(43)41-13-12-28(23-4-2-1-3-5-23)32(41)33(42)38-27-10-11-30-26(20-27)21-31(39-30)35(44)46-19-16-40-14-17-45-18-15-40/h1-5,10-11,20-21,24-25,28-29,32,39H,6-9,12-19,22,37H2,(H,38,42)/t24?,25?,28-,29-,32+/m1/s1.
What are the key properties of 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 633.76 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72949354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).