(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide

C30H30N4O4S2 — CID 118733296

IUPAC(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc2ccccc2c1)=N/O)/C(Cc1ccc2ccccc2c1)=N\O
InChIInChI=1S/C30H30N4O4S2/c35-29(27(33-37)19-21-9-11-23-5-1-3-7-25(23)17-21)31-13-15-39-40-16-14-32-30(36)28(34-38)20-22-10-12-24-6-2-4-8-26(24)18-22/h1-12,17-18,37-38H,13-16,19-20H2,(H,31,35)(H,32,36)/b33-27-,34-28+
InChIKeyHVVSKXCGFQSANG-DENOHBPFSA-N
MW574.73 g/mol
LogP5.05
Rot. Bonds13

About (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide

(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide (PubChem CID 118733296) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide
PubChem CID118733296
Molecular FormulaC30H30N4O4S2
Molecular Weight574.73 g/mol
Exact Mass574.17
IUPAC Name(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1ccc2ccccc2c1)=N/O)/C(Cc1ccc2ccccc2c1)=N\O
InChIInChI=1S/C30H30N4O4S2/c35-29(27(33-37)19-21-9-11-23-5-1-3-7-25(23)17-21)31-13-15-39-40-16-14-32-30(36)28(34-38)20-22-10-12-24-6-2-4-8-26(24)18-22/h1-12,17-18,37-38H,13-16,19-20H2,(H,31,35)(H,32,36)/b33-27-,34-28+
InChIKeyHVVSKXCGFQSANG-DENOHBPFSA-N
XLogP5.05
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide (CID 118733296) is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc2ccccc2c1)=N/O)/C(Cc1ccc2ccccc2c1)=N\O.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide?
The InChIKey is HVVSKXCGFQSANG-DENOHBPFSA-N. The full InChI is InChI=1S/C30H30N4O4S2/c35-29(27(33-37)19-21-9-11-23-5-1-3-7-25(23)17-21)31-13-15-39-40-16-14-32-30(36)28(34-38)20-22-10-12-24-6-2-4-8-26(24)18-22/h1-12,17-18,37-38H,13-16,19-20H2,(H,31,35)(H,32,36)/b33-27-,34-28+.
What are the key properties of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide?
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide has a molecular weight of 574.73 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 118733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).