4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione

C20H29N5O7S — CID 73458377

IUPAC4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione
SMILESCCC(=O)C(C)(N=O)C(=O)C(=O)CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1
InChIInChI=1S/C20H29N5O7S/c1-5-17(27)20(2,23-29)19(28)16(26)11-24(4)10-14-6-7-15(32-14)13-33-9-8-22-18(21-3)12-25(30)31/h6-7,12,21-22H,5,8-11,13H2,1-4H3
InChIKeyVWSKVRDOQWOFHR-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.47
Rot. Bonds17

About 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione

4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione (PubChem CID 73458377) has the molecular formula C20H29N5O7S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione.

Molecular Properties

Compound Name4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione
PubChem CID73458377
Molecular FormulaC20H29N5O7S
Molecular Weight483.55 g/mol
Exact Mass483.18
IUPAC Name4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione
SMILESCCC(=O)C(C)(N=O)C(=O)C(=O)CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1
InChIInChI=1S/C20H29N5O7S/c1-5-17(27)20(2,23-29)19(28)16(26)11-24(4)10-14-6-7-15(32-14)13-33-9-8-22-18(21-3)12-25(30)31/h6-7,12,21-22H,5,8-11,13H2,1-4H3
InChIKeyVWSKVRDOQWOFHR-UHFFFAOYSA-N
XLogP1.47
TPSA164.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione?
The IUPAC name of 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione (CID 73458377) is 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione.
What is the SMILES notation for 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione?
The canonical SMILES for 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione is CCC(=O)C(C)(N=O)C(=O)C(=O)CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1.
What is the InChIKey of 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione?
The InChIKey is VWSKVRDOQWOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O7S/c1-5-17(27)20(2,23-29)19(28)16(26)11-24(4)10-14-6-7-15(32-14)13-33-9-8-22-18(21-3)12-25(30)31/h6-7,12,21-22H,5,8-11,13H2,1-4H3.
What are the key properties of 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione?
4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione has a molecular weight of 483.55 g/mol, XLogP of 1.47, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[methyl-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]amino]-4-nitrosoheptane-2,3,5-trione is sourced from PubChem (CID 73458377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).