5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide

C33H47FN6O6S — CID 118100876

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)NS(=O)(=O)N4CCOCC4)cc3c2)CC1
InChIInChI=1S/C33H47FN6O6S/c34-20-27(35)22-6-8-23(9-7-22)33(43)40-13-12-26(21-4-2-1-3-5-21)30(40)32(42)36-25-10-11-28-24(18-25)19-29(37-28)31(41)38-47(44,45)39-14-16-46-17-15-39/h10-11,18-19,21-23,26-27,30,37H,1-9,12-17,20,35H2,(H,36,42)(H,38,41)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyXBKMYSKKKIXTGU-OGDINWQPSA-N
MW674.84 g/mol
LogP3.31
Rot. Bonds9

About 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide (PubChem CID 118100876) has the molecular formula C33H47FN6O6S and a molecular weight of 674.84 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide
PubChem CID118100876
Molecular FormulaC33H47FN6O6S
Molecular Weight674.84 g/mol
Exact Mass674.33
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)NS(=O)(=O)N4CCOCC4)cc3c2)CC1
InChIInChI=1S/C33H47FN6O6S/c34-20-27(35)22-6-8-23(9-7-22)33(43)40-13-12-26(21-4-2-1-3-5-21)30(40)32(42)36-25-10-11-28-24(18-25)19-29(37-28)31(41)38-47(44,45)39-14-16-46-17-15-39/h10-11,18-19,21-23,26-27,30,37H,1-9,12-17,20,35H2,(H,36,42)(H,38,41)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyXBKMYSKKKIXTGU-OGDINWQPSA-N
XLogP3.31
TPSA166.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.84
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
CID 118088742
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 163695391
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid
CID 118266770
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 158157552
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088814
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118100830
ethyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088817

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide (CID 118100876) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)NS(=O)(=O)N4CCOCC4)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is XBKMYSKKKIXTGU-OGDINWQPSA-N. The full InChI is InChI=1S/C33H47FN6O6S/c34-20-27(35)22-6-8-23(9-7-22)33(43)40-13-12-26(21-4-2-1-3-5-21)30(40)32(42)36-25-10-11-28-24(18-25)19-29(37-28)31(41)38-47(44,45)39-14-16-46-17-15-39/h10-11,18-19,21-23,26-27,30,37H,1-9,12-17,20,35H2,(H,36,42)(H,38,41)/t22?,23?,26-,27+,30-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 674.84 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 118100876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).