2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine

C25H32N4O3S — CID 89128704

IUPAC2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
SMILESCC1=C(COc2cccc3c(CSCCN=C(N)N)cccc23)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C25H32N4O3S/c1-14-20(15(2)29-23(14)22(16(3)30)24(29)31)12-32-21-9-5-7-18-17(6-4-8-19(18)21)13-33-11-10-28-25(26)27/h4-9,14,16,22-23,30H,10-13H2,1-3H3,(H4,26,27,28)/t14-,16+,22+,23+/m0/s1
InChIKeyNHOJPYGCKMHYIK-NCQZJVJLSA-N
MW468.62 g/mol
LogP2.86
Rot. Bonds9

About 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine

2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 89128704) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
PubChem CID89128704
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
SMILESCC1=C(COc2cccc3c(CSCCN=C(N)N)cccc23)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C25H32N4O3S/c1-14-20(15(2)29-23(14)22(16(3)30)24(29)31)12-32-21-9-5-7-18-17(6-4-8-19(18)21)13-33-11-10-28-25(26)27/h4-9,14,16,22-23,30H,10-13H2,1-3H3,(H4,26,27,28)/t14-,16+,22+,23+/m0/s1
InChIKeyNHOJPYGCKMHYIK-NCQZJVJLSA-N
XLogP2.86
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine (CID 89128704) is 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine is CC1=C(COc2cccc3c(CSCCN=C(N)N)cccc23)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is NHOJPYGCKMHYIK-NCQZJVJLSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-14-20(15(2)29-23(14)22(16(3)30)24(29)31)12-32-21-9-5-7-18-17(6-4-8-19(18)21)13-33-11-10-28-25(26)27/h4-9,14,16,22-23,30H,10-13H2,1-3H3,(H4,26,27,28)/t14-,16+,22+,23+/m0/s1.
What are the key properties of 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine?
2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 468.62 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 89128704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).