azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride

C110H122Cl4N14O19 — CID 158716217

IUPACazane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride
SMILESC[C@@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.N.N.NC[C@H](CCCNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.O=C(O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C30H31N3O5.C22H28N2O4.2C21H22ClN3O3.C16H11NO4.2ClH.2H3N/c1-20(6-5-13-31-30(35)36-18-21-7-3-2-4-8-21)17-32-29(34)26-15-24-10-9-22(14-25(24)33-26)23-11-12-27-28(16-23)38-19-37-27;23-15-20(14-21(25)27-16-18-8-3-1-4-9-18)12-7-13-24-22(26)28-17-19-10-5-2-6-11-19;2*22-16(2-1-7-23)11-24-21(26)18-9-15-4-3-13(8-17(15)25-18)14-5-6-19-20(10-14)28-12-27-19;18-16(19)13-6-11-2-1-9(5-12(11)17-13)10-3-4-14-15(7-10)21-8-20-14;;;;/h2-4,7-12,14-16,20,33H,5-6,13,17-19H2,1H3,(H,31,35)(H,32,34);1-6,8-11,20H,7,12-17,23H2,(H,24,26);2*3-6,8-10,16,25H,1-2,7,11-12,23H2,(H,24,26);1-7,17H,8H2,(H,18,19);2*1H;2*1H3/t2*20-;2*16-;;;;;/m0100...../s1
InChIKeyZKEKXFUQALQBCY-ZCIJKKCTSA-N
MW2086.08 g/mol
LogP12.48
Rot. Bonds37

About azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride

azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride (PubChem CID 158716217) has the molecular formula C110H122Cl4N14O19 and a molecular weight of 2086.08 g/mol. Its IUPAC name is azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride.

Molecular Properties

Compound Nameazane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride
PubChem CID158716217
Molecular FormulaC110H122Cl4N14O19
Molecular Weight2086.08 g/mol
Exact Mass2082.78
IUPAC Nameazane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride
SMILESC[C@@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.N.N.NC[C@H](CCCNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.O=C(O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C30H31N3O5.C22H28N2O4.2C21H22ClN3O3.C16H11NO4.2ClH.2H3N/c1-20(6-5-13-31-30(35)36-18-21-7-3-2-4-8-21)17-32-29(34)26-15-24-10-9-22(14-25(24)33-26)23-11-12-27-28(16-23)38-19-37-27;23-15-20(14-21(25)27-16-18-8-3-1-4-9-18)12-7-13-24-22(26)28-17-19-10-5-2-6-11-19;2*22-16(2-1-7-23)11-24-21(26)18-9-15-4-3-13(8-17(15)25-18)14-5-6-19-20(10-14)28-12-27-19;18-16(19)13-6-11-2-1-9(5-12(11)17-13)10-3-4-14-15(7-10)21-8-20-14;;;;/h2-4,7-12,14-16,20,33H,5-6,13,17-19H2,1H3,(H,31,35)(H,32,34);1-6,8-11,20H,7,12-17,23H2,(H,24,26);2*3-6,8-10,16,25H,1-2,7,11-12,23H2,(H,24,26);1-7,17H,8H2,(H,18,19);2*1H;2*1H3/t2*20-;2*16-;;;;;/m0100...../s1
InChIKeyZKEKXFUQALQBCY-ZCIJKKCTSA-N
XLogP12.48
TPSA515.86 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.08
LogP ≤ 512.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride?
The IUPAC name of azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride (CID 158716217) is azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride.
What is the SMILES notation for azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride?
The canonical SMILES for azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride is C[C@@H](CCCNC(=O)OCc1ccccc1)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.N.N.NC[C@H](CCCNC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.O=C(O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.[NH3+]CCC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1.
What is the InChIKey of azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride?
The InChIKey is ZKEKXFUQALQBCY-ZCIJKKCTSA-N. The full InChI is InChI=1S/C30H31N3O5.C22H28N2O4.2C21H22ClN3O3.C16H11NO4.2ClH.2H3N/c1-20(6-5-13-31-30(35)36-18-21-7-3-2-4-8-21)17-32-29(34)26-15-24-10-9-22(14-25(24)33-26)23-11-12-27-28(16-23)38-19-37-27;23-15-20(14-21(25)27-16-18-8-3-1-4-9-18)12-7-13-24-22(26)28-17-19-10-5-2-6-11-19;2*22-16(2-1-7-23)11-24-21(26)18-9-15-4-3-13(8-17(15)25-18)14-5-6-19-20(10-14)28-12-27-19;18-16(19)13-6-11-2-1-9(5-12(11)17-13)10-3-4-14-15(7-10)21-8-20-14;;;;/h2-4,7-12,14-16,20,33H,5-6,13,17-19H2,1H3,(H,31,35)(H,32,34);1-6,8-11,20H,7,12-17,23H2,(H,24,26);2*3-6,8-10,16,25H,1-2,7,11-12,23H2,(H,24,26);1-7,17H,8H2,(H,18,19);2*1H;2*1H3/t2*20-;2*16-;;;;;/m0100...../s1.
What are the key properties of azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride?
azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride has a molecular weight of 2086.08 g/mol, XLogP of 12.48, 37 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis([(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-chloropentyl]azanium);6-(1,3-benzodioxol-5-yl)-1H-indole-2-carboxylic acid;benzyl (3R)-3-(aminomethyl)-6-(phenylmethoxycarbonylamino)hexanoate;benzyl N-[(4S)-5-[[6-(1,3-benzodioxol-5-yl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;dichloride is sourced from PubChem (CID 158716217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).