5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

C89H120F2N10O13 — CID 159691867

IUPAC5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C31H42FN3O5.C29H39FN4O4.C29H39N3O4/c1-40-23-9-7-19(8-10-23)24-12-13-35(30(37)21-5-3-20(4-6-21)25(33)17-32)29(24)28(36)15-18-2-11-26-22(14-18)16-27(34-26)31(38)39;30-17-22(31)19-5-7-20(8-6-19)28(36)34-13-10-25(33-11-2-1-3-12-33)27(34)26(35)15-18-4-9-23-21(14-18)16-24(32-23)29(37)38;30-17-18-6-9-21(10-7-18)28(34)32-13-12-23(20-4-2-1-3-5-20)27(32)26(33)15-19-8-11-24-22(14-19)16-25(31-24)29(35)36/h2,11,14,16,19-21,23-25,29,34H,3-10,12-13,15,17,33H2,1H3,(H,38,39);4,9,14,16,19-20,22,25,27,32H,1-3,5-8,10-13,15,17,31H2,(H,37,38);8,11,14,16,18,20-21,23,27,31H,1-7,9-10,12-13,15,17,30H2,(H,35,36)/t19?,20?,21?,23?,24-,25+,29-;19?,20?,22-,25-,27+;18?,21?,23-,27-/m010/s1
InChIKeyMWNCPPSOZFEGDU-XWAIECBFSA-N
MW1575.99 g/mol
LogP12.58
Rot. Bonds24

About 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid

5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 159691867) has the molecular formula C89H120F2N10O13 and a molecular weight of 1575.99 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID159691867
Molecular FormulaC89H120F2N10O13
Molecular Weight1575.99 g/mol
Exact Mass1574.90
IUPAC Name5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C31H42FN3O5.C29H39FN4O4.C29H39N3O4/c1-40-23-9-7-19(8-10-23)24-12-13-35(30(37)21-5-3-20(4-6-21)25(33)17-32)29(24)28(36)15-18-2-11-26-22(14-18)16-27(34-26)31(38)39;30-17-22(31)19-5-7-20(8-6-19)28(36)34-13-10-25(33-11-2-1-3-12-33)27(34)26(35)15-18-4-9-23-21(14-18)16-24(32-23)29(37)38;30-17-18-6-9-21(10-7-18)28(34)32-13-12-23(20-4-2-1-3-5-20)27(32)26(33)15-19-8-11-24-22(14-19)16-25(31-24)29(35)36/h2,11,14,16,19-21,23-25,29,34H,3-10,12-13,15,17,33H2,1H3,(H,38,39);4,9,14,16,19-20,22,25,27,32H,1-3,5-8,10-13,15,17,31H2,(H,37,38);8,11,14,16,18,20-21,23,27,31H,1-7,9-10,12-13,15,17,30H2,(H,35,36)/t19?,20?,21?,23?,24-,25+,29-;19?,20?,22-,25-,27+;18?,21?,23-,27-/m010/s1
InChIKeyMWNCPPSOZFEGDU-XWAIECBFSA-N
XLogP12.58
TPSA361.94 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.99
LogP ≤ 512.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
5-(4-(((13S,4S,12S,E)-12-((2-(2-aminoethoxy)ethyl)carbamoyl)-13-benzyl-2,5,10,16,19-pentaoxo-3,6,11,15-tetraaza-1(3,1)-piperidina-8(1,2)-benzenacyclononadecaphan-17-en-4-yl)methyl)phenyl)-1H-indole-2-carboxylic acid
CID 164889967
5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100945
5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118101065
5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118247300
5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118252675
5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 122698429
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 124082369
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 144887786

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 159691867) is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is MWNCPPSOZFEGDU-XWAIECBFSA-N. The full InChI is InChI=1S/C31H42FN3O5.C29H39FN4O4.C29H39N3O4/c1-40-23-9-7-19(8-10-23)24-12-13-35(30(37)21-5-3-20(4-6-21)25(33)17-32)29(24)28(36)15-18-2-11-26-22(14-18)16-27(34-26)31(38)39;30-17-22(31)19-5-7-20(8-6-19)28(36)34-13-10-25(33-11-2-1-3-12-33)27(34)26(35)15-18-4-9-23-21(14-18)16-24(32-23)29(37)38;30-17-18-6-9-21(10-7-18)28(34)32-13-12-23(20-4-2-1-3-5-20)27(32)26(33)15-19-8-11-24-22(14-19)16-25(31-24)29(35)36/h2,11,14,16,19-21,23-25,29,34H,3-10,12-13,15,17,33H2,1H3,(H,38,39);4,9,14,16,19-20,22,25,27,32H,1-3,5-8,10-13,15,17,31H2,(H,37,38);8,11,14,16,18,20-21,23,27,31H,1-7,9-10,12-13,15,17,30H2,(H,35,36)/t19?,20?,21?,23?,24-,25+,29-;19?,20?,22-,25-,27+;18?,21?,23-,27-/m010/s1.
What are the key properties of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 1575.99 g/mol, XLogP of 12.58, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159691867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).