6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide

C27H39N5O4S2 — CID 144590128

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide
SMILESCNCSc1[nH]c2c(N(C)CCC(C)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc2c1S
InChIInChI=1S/C27H39N5O4S2/c1-18(12-14-29-21(34)7-5-4-6-15-32-22(35)10-11-23(32)36)13-16-31(3)25-20(33)9-8-19-24(25)30-27(26(19)37)38-17-28-2/h8-11,18,28,30,33,37H,4-7,12-17H2,1-3H3,(H,29,34)
InChIKeyZOKKNUBWOQPVBF-UHFFFAOYSA-N
MW561.77 g/mol
LogP3.89
Rot. Bonds16

About 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide (PubChem CID 144590128) has the molecular formula C27H39N5O4S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide
PubChem CID144590128
Molecular FormulaC27H39N5O4S2
Molecular Weight561.77 g/mol
Exact Mass561.24
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide
SMILESCNCSc1[nH]c2c(N(C)CCC(C)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc2c1S
InChIInChI=1S/C27H39N5O4S2/c1-18(12-14-29-21(34)7-5-4-6-15-32-22(35)10-11-23(32)36)13-16-31(3)25-20(33)9-8-19-24(25)30-27(26(19)37)38-17-28-2/h8-11,18,28,30,33,37H,4-7,12-17H2,1-3H3,(H,29,34)
InChIKeyZOKKNUBWOQPVBF-UHFFFAOYSA-N
XLogP3.89
TPSA117.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.77
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide (CID 144590128) is 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide is CNCSc1[nH]c2c(N(C)CCC(C)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc2c1S.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide?
The InChIKey is ZOKKNUBWOQPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4S2/c1-18(12-14-29-21(34)7-5-4-6-15-32-22(35)10-11-23(32)36)13-16-31(3)25-20(33)9-8-19-24(25)30-27(26(19)37)38-17-28-2/h8-11,18,28,30,33,37H,4-7,12-17H2,1-3H3,(H,29,34).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide has a molecular weight of 561.77 g/mol, XLogP of 3.89, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[5-[[6-hydroxy-2-(methylaminomethylsulfanyl)-3-sulfanyl-1H-indol-7-yl]-methylamino]-3-methylpentyl]hexanamide is sourced from PubChem (CID 144590128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).