5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride

C58H69Cl2N7O7 — CID 158777382

IUPAC5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[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(N)=O)cc3c2)CC1
InChIInChI=1S/C29H34N4O3.C29H33N3O4.2ClH/c30-17-18-6-9-21(10-7-18)29(36)33-13-12-23(20-4-2-1-3-5-20)27(33)26(34)15-19-8-11-24-22(14-19)16-25(32-24)28(31)35;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;;/h1-5,8,11,14,16,18,21,23,27,32H,6-7,9-10,12-13,15,17,30H2,(H2,31,35);1-5,8,11,14,16,18,21,23,27,31H,6-7,9-10,12-13,15,17,30H2,(H,35,36);2*1H/t2*18?,21?,23-,27-;;/m00../s1
InChIKeyJXBUDJAAUGFBFL-IRIMJWSYSA-N
MW1047.14 g/mol
LogP8.50
Rot. Bonds14

About 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride

5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride (PubChem CID 158777382) has the molecular formula C58H69Cl2N7O7 and a molecular weight of 1047.14 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride
PubChem CID158777382
Molecular FormulaC58H69Cl2N7O7
Molecular Weight1047.14 g/mol
Exact Mass1045.46
IUPAC Name5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[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(N)=O)cc3c2)CC1
InChIInChI=1S/C29H34N4O3.C29H33N3O4.2ClH/c30-17-18-6-9-21(10-7-18)29(36)33-13-12-23(20-4-2-1-3-5-20)27(33)26(34)15-19-8-11-24-22(14-19)16-25(32-24)28(31)35;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;;/h1-5,8,11,14,16,18,21,23,27,32H,6-7,9-10,12-13,15,17,30H2,(H2,31,35);1-5,8,11,14,16,18,21,23,27,31H,6-7,9-10,12-13,15,17,30H2,(H,35,36);2*1H/t2*18?,21?,23-,27-;;/m00../s1
InChIKeyJXBUDJAAUGFBFL-IRIMJWSYSA-N
XLogP8.50
TPSA238.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.14
LogP ≤ 58.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride with MolForge

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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-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-[7-[(3,5-dicarboxyphenyl)carbamoylamino]heptanoylamino]-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168271331
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-[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-(naphthalen-2-ylcarbamoylamino)-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168279829
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-[5-[(3,5-dicarboxyphenyl)carbamoylamino]pentanoylamino]-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168283398
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-[11-[(3,5-dicarboxyphenyl)carbamoylamino]undecanoylamino]-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168287026

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride (CID 158777382) is 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride is Cl.Cl.NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[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(N)=O)cc3c2)CC1.
What is the InChIKey of 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride?
The InChIKey is JXBUDJAAUGFBFL-IRIMJWSYSA-N. The full InChI is InChI=1S/C29H34N4O3.C29H33N3O4.2ClH/c30-17-18-6-9-21(10-7-18)29(36)33-13-12-23(20-4-2-1-3-5-20)27(33)26(34)15-19-8-11-24-22(14-19)16-25(32-24)28(31)35;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;;/h1-5,8,11,14,16,18,21,23,27,32H,6-7,9-10,12-13,15,17,30H2,(H2,31,35);1-5,8,11,14,16,18,21,23,27,31H,6-7,9-10,12-13,15,17,30H2,(H,35,36);2*1H/t2*18?,21?,23-,27-;;/m00../s1.
What are the key properties of 5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride?
5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride has a molecular weight of 1047.14 g/mol, XLogP of 8.50, 14 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-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 158777382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).