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

C25H30N4O4S — CID 88877771

IUPAC2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(COc3cccc4c(CSCCN=C(N)N)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C25H30N4O4S/c1-14-19(20(11-30)29-23(14)22(15(2)31)24(29)32)12-33-21-8-4-6-17-16(5-3-7-18(17)21)13-34-10-9-28-25(26)27/h3-8,11,14-15,22-23,31H,9-10,12-13H2,1-2H3,(H4,26,27,28)/t14-,15+,22+,23+/m0/s1
InChIKeyZVGHCSMZTNHGJD-XJYMPBJPSA-N
MW482.61 g/mol
LogP2.04
Rot. Bonds10

About 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 88877771) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
PubChem CID88877771
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(COc3cccc4c(CSCCN=C(N)N)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C25H30N4O4S/c1-14-19(20(11-30)29-23(14)22(15(2)31)24(29)32)12-33-21-8-4-6-17-16(5-3-7-18(17)21)13-34-10-9-28-25(26)27/h3-8,11,14-15,22-23,31H,9-10,12-13H2,1-2H3,(H4,26,27,28)/t14-,15+,22+,23+/m0/s1
InChIKeyZVGHCSMZTNHGJD-XJYMPBJPSA-N
XLogP2.04
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine (CID 88877771) is 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine is C[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(COc3cccc4c(CSCCN=C(N)N)cccc34)[C@H](C)[C@H]12.
What is the InChIKey of 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is ZVGHCSMZTNHGJD-XJYMPBJPSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-14-19(20(11-30)29-23(14)22(15(2)31)24(29)32)12-33-21-8-4-6-17-16(5-3-7-18(17)21)13-34-10-9-28-25(26)27/h3-8,11,14-15,22-23,31H,9-10,12-13H2,1-2H3,(H4,26,27,28)/t14-,15+,22+,23+/m0/s1.
What are the key properties of 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-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)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 482.61 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[(4S,5R,6S)-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 88877771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).