2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide

C34H40N6O5S3 — CID 158453684

IUPAC2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide
SMILESCS(=O)(=O)CC(CC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)C(=O)NCCCCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C34H40N6O5S3/c1-48(44,45)23-25(34(43)39-16-4-2-10-30(42)35-19-21-46-47-31-11-3-5-15-36-31)22-29(41)28-9-7-20-40(28)27-14-18-38-33-26(27)13-12-24-8-6-17-37-32(24)33/h3,5-6,8,11-15,17-18,25,28H,2,4,7,9-10,16,19-23H2,1H3,(H,35,42)(H,39,43)
InChIKeyLCJWHSUCWWCVII-UHFFFAOYSA-N
MW708.93 g/mol
LogP4.61
Rot. Bonds17

About 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide

2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide (PubChem CID 158453684) has the molecular formula C34H40N6O5S3 and a molecular weight of 708.93 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide
PubChem CID158453684
Molecular FormulaC34H40N6O5S3
Molecular Weight708.93 g/mol
Exact Mass708.22
IUPAC Name2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide
SMILESCS(=O)(=O)CC(CC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)C(=O)NCCCCC(=O)NCCSSc1ccccn1
InChIInChI=1S/C34H40N6O5S3/c1-48(44,45)23-25(34(43)39-16-4-2-10-30(42)35-19-21-46-47-31-11-3-5-15-36-31)22-29(41)28-9-7-20-40(28)27-14-18-38-33-26(27)13-12-24-8-6-17-37-32(24)33/h3,5-6,8,11-15,17-18,25,28H,2,4,7,9-10,16,19-23H2,1H3,(H,35,42)(H,39,43)
InChIKeyLCJWHSUCWWCVII-UHFFFAOYSA-N
XLogP4.61
TPSA151.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide?
The IUPAC name of 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide (CID 158453684) is 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide.
What is the SMILES notation for 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide?
The canonical SMILES for 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide is CS(=O)(=O)CC(CC(=O)C1CCCN1c1ccnc2c1ccc1cccnc12)C(=O)NCCCCC(=O)NCCSSc1ccccn1.
What is the InChIKey of 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide?
The InChIKey is LCJWHSUCWWCVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5S3/c1-48(44,45)23-25(34(43)39-16-4-2-10-30(42)35-19-21-46-47-31-11-3-5-15-36-31)22-29(41)28-9-7-20-40(28)27-14-18-38-33-26(27)13-12-24-8-6-17-37-32(24)33/h3,5-6,8,11-15,17-18,25,28H,2,4,7,9-10,16,19-23H2,1H3,(H,35,42)(H,39,43).
What are the key properties of 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide?
2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide has a molecular weight of 708.93 g/mol, XLogP of 4.61, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-4-oxo-N-[5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentyl]-4-[1-(1,10-phenanthrolin-4-yl)pyrrolidin-2-yl]butanamide is sourced from PubChem (CID 158453684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).