N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide

C17H23N5O5S2 — CID 156697519

IUPACN-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
SMILESCC1(CCC(=O)NCCSSCCC(=O)Nc2ccc(CO)c([N+](=O)[O-])c2)N=N1
InChIInChI=1S/C17H23N5O5S2/c1-17(20-21-17)6-4-15(24)18-7-9-29-28-8-5-16(25)19-13-3-2-12(11-23)14(10-13)22(26)27/h2-3,10,23H,4-9,11H2,1H3,(H,18,24)(H,19,25)
InChIKeyGBTMYPPGKMUOIR-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.88
Rot. Bonds13

About N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide

N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide (PubChem CID 156697519) has the molecular formula C17H23N5O5S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
PubChem CID156697519
Molecular FormulaC17H23N5O5S2
Molecular Weight441.54 g/mol
Exact Mass441.11
IUPAC NameN-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
SMILESCC1(CCC(=O)NCCSSCCC(=O)Nc2ccc(CO)c([N+](=O)[O-])c2)N=N1
InChIInChI=1S/C17H23N5O5S2/c1-17(20-21-17)6-4-15(24)18-7-9-29-28-8-5-16(25)19-13-3-2-12(11-23)14(10-13)22(26)27/h2-3,10,23H,4-9,11H2,1H3,(H,18,24)(H,19,25)
InChIKeyGBTMYPPGKMUOIR-UHFFFAOYSA-N
XLogP2.88
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
N-(4-ethyl-3-nitrophenyl)-5-hydroxypentanamide
CID 79199585
1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
CID 3690405
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide?
The IUPAC name of N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide (CID 156697519) is N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide is CC1(CCC(=O)NCCSSCCC(=O)Nc2ccc(CO)c([N+](=O)[O-])c2)N=N1.
What is the InChIKey of N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide?
The InChIKey is GBTMYPPGKMUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S2/c1-17(20-21-17)6-4-15(24)18-7-9-29-28-8-5-16(25)19-13-3-2-12(11-23)14(10-13)22(26)27/h2-3,10,23H,4-9,11H2,1H3,(H,18,24)(H,19,25).
What are the key properties of N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide?
N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide has a molecular weight of 441.54 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide is sourced from PubChem (CID 156697519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).