5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide

C35H38FN5O5S — CID 138805924

IUPAC5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-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)c4ccccc4)cc3c2)CC1
InChIInChI=1S/C35H38FN5O5S/c36-21-29(37)23-11-13-24(14-12-23)35(44)41-18-17-28(22-7-3-1-4-8-22)32(41)34(43)38-26-15-16-30-25(19-26)20-31(39-30)33(42)40-47(45,46)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32,39H,11-14,17-18,21,37H2,(H,38,43)(H,40,42)/t23?,24?,28-,29-,32+/m1/s1
InChIKeyOUZCRSSKDUPRLI-AVOYITPHSA-N
MW659.78 g/mol
LogP4.71
Rot. Bonds9

About 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide

5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide (PubChem CID 138805924) has the molecular formula C35H38FN5O5S and a molecular weight of 659.78 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide
PubChem CID138805924
Molecular FormulaC35H38FN5O5S
Molecular Weight659.78 g/mol
Exact Mass659.26
IUPAC Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-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)c4ccccc4)cc3c2)CC1
InChIInChI=1S/C35H38FN5O5S/c36-21-29(37)23-11-13-24(14-12-23)35(44)41-18-17-28(22-7-3-1-4-8-22)32(41)34(43)38-26-15-16-30-25(19-26)20-31(39-30)33(42)40-47(45,46)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32,39H,11-14,17-18,21,37H2,(H,38,43)(H,40,42)/t23?,24?,28-,29-,32+/m1/s1
InChIKeyOUZCRSSKDUPRLI-AVOYITPHSA-N
XLogP4.71
TPSA154.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide (CID 138805924) is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-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)c4ccccc4)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide?
The InChIKey is OUZCRSSKDUPRLI-AVOYITPHSA-N. The full InChI is InChI=1S/C35H38FN5O5S/c36-21-29(37)23-11-13-24(14-12-23)35(44)41-18-17-28(22-7-3-1-4-8-22)32(41)34(43)38-26-15-16-30-25(19-26)20-31(39-30)33(42)40-47(45,46)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32,39H,11-14,17-18,21,37H2,(H,38,43)(H,40,42)/t23?,24?,28-,29-,32+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide?
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide has a molecular weight of 659.78 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-N-(benzenesulfonyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 138805924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).