1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C52H70N12O14S3 — CID 88563313

IUPAC1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESC=C1N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C52H70N12O14S3/c1-32-52(2,3)41-31-39(38-10-9-37(81(76,77)78)30-40(38)45(41)64(32)19-7-26-79(70,71)72)34-28-42(57-43(29-34)47(67)55-18-27-80(73,74)75)46(66)54-17-6-4-5-8-44(65)56-36-15-24-63(25-16-36)51-59-49(61-20-11-33(12-21-61)48(68)69)58-50(60-51)62-22-13-35(53)14-23-62/h9-10,28-31,33,35-36H,1,4-8,11-27,53H2,2-3H3,(H,54,66)(H,55,67)(H,56,65)(H,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyNPVKVMCVLPTWJA-UHFFFAOYSA-N
MW1183.40 g/mol
LogP3.14
Rot. Bonds22

About 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 88563313) has the molecular formula C52H70N12O14S3 and a molecular weight of 1183.40 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID88563313
Molecular FormulaC52H70N12O14S3
Molecular Weight1183.40 g/mol
Exact Mass1182.43
IUPAC Name1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESC=C1N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C52H70N12O14S3/c1-32-52(2,3)41-31-39(38-10-9-37(81(76,77)78)30-40(38)45(41)64(32)19-7-26-79(70,71)72)34-28-42(57-43(29-34)47(67)55-18-27-80(73,74)75)46(66)54-17-6-4-5-8-44(65)56-36-15-24-63(25-16-36)51-59-49(61-20-11-33(12-21-61)48(68)69)58-50(60-51)62-22-13-35(53)14-23-62/h9-10,28-31,33,35-36H,1,4-8,11-27,53H2,2-3H3,(H,54,66)(H,55,67)(H,56,65)(H,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyNPVKVMCVLPTWJA-UHFFFAOYSA-N
XLogP3.14
TPSA378.25 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.40
LogP ≤ 53.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

CID 88558761
CID 88558761
CID 88558768
CID 88558768
CID 88558769
CID 88558769
CID 88558773
CID 88558773
CID 88558780
CID 88558780
CID 88563159
CID 88563159
CID 89990403
CID 89990403
CID 117708755
CID 117708755
CID 117708756
CID 117708756
CID 117708762
CID 117708762
CID 117730126
CID 117730126
CID 117947425
CID 117947425

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 88563313) is 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is C=C1N(CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCC(N)CC6)nc(N6CCC(C(=O)O)CC6)n5)CC4)nc(C(=O)NCCS(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.
What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NPVKVMCVLPTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N12O14S3/c1-32-52(2,3)41-31-39(38-10-9-37(81(76,77)78)30-40(38)45(41)64(32)19-7-26-79(70,71)72)34-28-42(57-43(29-34)47(67)55-18-27-80(73,74)75)46(66)54-17-6-4-5-8-44(65)56-36-15-24-63(25-16-36)51-59-49(61-20-11-33(12-21-61)48(68)69)58-50(60-51)62-22-13-35(53)14-23-62/h9-10,28-31,33,35-36H,1,4-8,11-27,53H2,2-3H3,(H,54,66)(H,55,67)(H,56,65)(H,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78).
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 1183.40 g/mol, XLogP of 3.14, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)-6-[4-[6-[[4-[3,3-dimethyl-2-methylidene-8-sulfo-1-(3-sulfopropyl)benzo[g]indol-5-yl]-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88563313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).