(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid

C76H110N20O7S — CID 88558773

IUPAC(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid
SMILESC/C=C/C=C1/N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C76H110N20O7S/c1-5-7-20-64-76(3,4)61-51-59(58-24-23-57(104(101,102)103)50-60(58)67(61)96(64)35-6-2)52-48-62(68(99)79-33-14-8-12-21-65(97)81-55-29-44-94(45-30-55)74-86-70(90-36-16-10-17-37-90)84-72(88-74)92-40-25-53(77)26-41-92)83-63(49-52)69(100)80-34-15-9-13-22-66(98)82-56-31-46-95(47-32-56)75-87-71(91-38-18-11-19-39-91)85-73(89-75)93-42-27-54(78)28-43-93/h5,7,20,23-24,48-51,53-56H,6,8-19,21-22,25-47,77-78H2,1-4H3,(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,101,102,103)/b7-5+,64-20+
InChIKeyBKHPTPCHRMEOLG-KOLNZEQWSA-N
MW1447.92 g/mol
LogP8.47
Rot. Bonds27

About (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid

(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid (PubChem CID 88558773) has the molecular formula C76H110N20O7S and a molecular weight of 1447.92 g/mol. Its IUPAC name is (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid.

Molecular Properties

Compound Name(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid
PubChem CID88558773
Molecular FormulaC76H110N20O7S
Molecular Weight1447.92 g/mol
Exact Mass1446.86
IUPAC Name(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid
SMILESC/C=C/C=C1/N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C
InChIInChI=1S/C76H110N20O7S/c1-5-7-20-64-76(3,4)61-51-59(58-24-23-57(104(101,102)103)50-60(58)67(61)96(64)35-6-2)52-48-62(68(99)79-33-14-8-12-21-65(97)81-55-29-44-94(45-30-55)74-86-70(90-36-16-10-17-37-90)84-72(88-74)92-40-25-53(77)26-41-92)83-63(49-52)69(100)80-34-15-9-13-22-66(98)82-56-31-46-95(47-32-56)75-87-71(91-38-18-11-19-39-91)85-73(89-75)93-42-27-54(78)28-43-93/h5,7,20,23-24,48-51,53-56H,6,8-19,21-22,25-47,77-78H2,1-4H3,(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,101,102,103)/b7-5+,64-20+
InChIKeyBKHPTPCHRMEOLG-KOLNZEQWSA-N
XLogP8.47
TPSA335.72 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.92
LogP ≤ 58.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid?
The IUPAC name of (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid (CID 88558773) is (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid.
What is the SMILES notation for (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid?
The canonical SMILES for (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid is C/C=C/C=C1/N(CCC)c2c(cc(-c3cc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)nc(C(=O)NCCCCCC(=O)NC4CCN(c5nc(N6CCCCC6)nc(N6CCC(N)CC6)n5)CC4)c3)c3ccc(S(=O)(=O)O)cc23)C1(C)C.
What is the InChIKey of (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid?
The InChIKey is BKHPTPCHRMEOLG-KOLNZEQWSA-N. The full InChI is InChI=1S/C76H110N20O7S/c1-5-7-20-64-76(3,4)61-51-59(58-24-23-57(104(101,102)103)50-60(58)67(61)96(64)35-6-2)52-48-62(68(99)79-33-14-8-12-21-65(97)81-55-29-44-94(45-30-55)74-86-70(90-36-16-10-17-37-90)84-72(88-74)92-40-25-53(77)26-41-92)83-63(49-52)69(100)80-34-15-9-13-22-66(98)82-56-31-46-95(47-32-56)75-87-71(91-38-18-11-19-39-91)85-73(89-75)93-42-27-54(78)28-43-93/h5,7,20,23-24,48-51,53-56H,6,8-19,21-22,25-47,77-78H2,1-4H3,(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,101,102,103)/b7-5+,64-20+.
What are the key properties of (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid?
(2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid has a molecular weight of 1447.92 g/mol, XLogP of 8.47, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[2,6-bis[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-4-pyridinyl]-2-[(E)-but-2-enylidene]-3,3-dimethyl-1-propylbenzo[g]indole-8-sulfonic acid is sourced from PubChem (CID 88558773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).