N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide

C28H40N4O2S — CID 142992222

IUPACN-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccccc1S)N(CC)CCNC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C28H40N4O2S/c1-2-31(26(29)22-9-5-6-10-23(22)35)14-13-30-16-20-7-3-4-8-21(20)17-32-27(33)24-18-11-12-19(15-18)25(24)28(32)34/h5-6,9-10,18-21,24-25,29-30,35H,2-4,7-8,11-17H2,1H3/b29-26-/t18-,19+,20-,21-,24-,25+/m0/s1
InChIKeyAKFATRMSNRGPTJ-PGQORHJUSA-N
MW496.72 g/mol
LogP4.05
Rot. Bonds9

About N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide

N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide (PubChem CID 142992222) has the molecular formula C28H40N4O2S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide
PubChem CID142992222
Molecular FormulaC28H40N4O2S
Molecular Weight496.72 g/mol
Exact Mass496.29
IUPAC NameN-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccccc1S)N(CC)CCNC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C28H40N4O2S/c1-2-31(26(29)22-9-5-6-10-23(22)35)14-13-30-16-20-7-3-4-8-21(20)17-32-27(33)24-18-11-12-19(15-18)25(24)28(32)34/h5-6,9-10,18-21,24-25,29-30,35H,2-4,7-8,11-17H2,1H3/b29-26-/t18-,19+,20-,21-,24-,25+/m0/s1
InChIKeyAKFATRMSNRGPTJ-PGQORHJUSA-N
XLogP4.05
TPSA76.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.05
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide?
The IUPAC name of N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide (CID 142992222) is N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide.
What is the SMILES notation for N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide?
The canonical SMILES for N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide is [H]/N=C(/c1ccccc1S)N(CC)CCNC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide?
The InChIKey is AKFATRMSNRGPTJ-PGQORHJUSA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-2-31(26(29)22-9-5-6-10-23(22)35)14-13-30-16-20-7-3-4-8-21(20)17-32-27(33)24-18-11-12-19(15-18)25(24)28(32)34/h5-6,9-10,18-21,24-25,29-30,35H,2-4,7-8,11-17H2,1H3/b29-26-/t18-,19+,20-,21-,24-,25+/m0/s1.
What are the key properties of N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide?
N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide has a molecular weight of 496.72 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2R)-2-[[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]cyclohexyl]methylamino]ethyl]-N-ethyl-2-sulfanylbenzenecarboximidamide is sourced from PubChem (CID 142992222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).