5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid

C61H81F3N6O8 — CID 158659976

IUPAC5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)cc12.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1
InChIInChI=1S/C31H42FN3O4.C30H39F2N3O4/c1-18-24-15-19(7-12-26(24)34-28(18)31(38)39)16-27(36)29-23(20-5-3-2-4-6-20)13-14-35(29)30(37)22-10-8-21(9-11-22)25(33)17-32;31-16-23(33)19-7-9-20(10-8-19)29(37)35-13-12-21(18-4-2-1-3-5-18)28(35)25(36)15-17-6-11-24-22(14-17)26(32)27(34-24)30(38)39/h7,12,15,20-23,25,29,34H,2-6,8-11,13-14,16-17,33H2,1H3,(H,38,39);6,11,14,18-21,23,28,34H,1-5,7-10,12-13,15-16,33H2,(H,38,39)/t21?,22?,23-,25?,29-;19?,20?,21-,23?,28-/m00/s1
InChIKeyICQCCAOIEYYWBN-SVDCCDQTSA-N
MW1083.35 g/mol
LogP10.20
Rot. Bonds16

About 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid

5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 158659976) has the molecular formula C61H81F3N6O8 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID158659976
Molecular FormulaC61H81F3N6O8
Molecular Weight1083.35 g/mol
Exact Mass1082.61
IUPAC Name5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)cc12.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1
InChIInChI=1S/C31H42FN3O4.C30H39F2N3O4/c1-18-24-15-19(7-12-26(24)34-28(18)31(38)39)16-27(36)29-23(20-5-3-2-4-6-20)13-14-35(29)30(37)22-10-8-21(9-11-22)25(33)17-32;31-16-23(33)19-7-9-20(10-8-19)29(37)35-13-12-21(18-4-2-1-3-5-18)28(35)25(36)15-17-6-11-24-22(14-17)26(32)27(34-24)30(38)39/h7,12,15,20-23,25,29,34H,2-6,8-11,13-14,16-17,33H2,1H3,(H,38,39);6,11,14,18-21,23,28,34H,1-5,7-10,12-13,15-16,33H2,(H,38,39)/t21?,22?,23-,25?,29-;19?,20?,21-,23?,28-/m00/s1
InChIKeyICQCCAOIEYYWBN-SVDCCDQTSA-N
XLogP10.20
TPSA232.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 510.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155521753
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
3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155555684
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606438
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-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid (CID 158659976) is 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)cc12.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1.
What is the InChIKey of 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is ICQCCAOIEYYWBN-SVDCCDQTSA-N. The full InChI is InChI=1S/C31H42FN3O4.C30H39F2N3O4/c1-18-24-15-19(7-12-26(24)34-28(18)31(38)39)16-27(36)29-23(20-5-3-2-4-6-20)13-14-35(29)30(37)22-10-8-21(9-11-22)25(33)17-32;31-16-23(33)19-7-9-20(10-8-19)29(37)35-13-12-21(18-4-2-1-3-5-18)28(35)25(36)15-17-6-11-24-22(14-17)26(32)27(34-24)30(38)39/h7,12,15,20-23,25,29,34H,2-6,8-11,13-14,16-17,33H2,1H3,(H,38,39);6,11,14,18-21,23,28,34H,1-5,7-10,12-13,15-16,33H2,(H,38,39)/t21?,22?,23-,25?,29-;19?,20?,21-,23?,28-/m00/s1.
What are the key properties of 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid?
5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 1083.35 g/mol, XLogP of 10.20, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158659976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).