[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate

C18H23N5O5 — CID 54069392

IUPAC[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate
SMILESCNC(=O)NN(C(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1OC(=O)NC
InChIInChI=1S/C18H23N5O5/c1-10(24)23(22-16(25)20-4)14-12-8-11(9-19)6-7-13(12)28-18(2,3)15(14)27-17(26)21-5/h6-8,14-15H,1-5H3,(H,21,26)(H2,20,22,25)/t14-,15+/m0/s1
InChIKeyMFHQXTMXCBQBOX-LSDHHAIUSA-N
MW389.41 g/mol
LogP1.19
Rot. Bonds2

About [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate

[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate (PubChem CID 54069392) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate
PubChem CID54069392
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate
SMILESCNC(=O)NN(C(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1OC(=O)NC
InChIInChI=1S/C18H23N5O5/c1-10(24)23(22-16(25)20-4)14-12-8-11(9-19)6-7-13(12)28-18(2,3)15(14)27-17(26)21-5/h6-8,14-15H,1-5H3,(H,21,26)(H2,20,22,25)/t14-,15+/m0/s1
InChIKeyMFHQXTMXCBQBOX-LSDHHAIUSA-N
XLogP1.19
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19021578
1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
CID 22845735
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
CID 15743533
1-(6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-3-methylurea
CID 54129414
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
2-oxopropyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 67933758
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
CID 67797304
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate?
The IUPAC name of [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate (CID 54069392) is [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate.
What is the SMILES notation for [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate?
The canonical SMILES for [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate is CNC(=O)NN(C(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1OC(=O)NC.
What is the InChIKey of [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate?
The InChIKey is MFHQXTMXCBQBOX-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-10(24)23(22-16(25)20-4)14-12-8-11(9-19)6-7-13(12)28-18(2,3)15(14)27-17(26)21-5/h6-8,14-15H,1-5H3,(H,21,26)(H2,20,22,25)/t14-,15+/m0/s1.
What are the key properties of [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate?
[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate has a molecular weight of 389.41 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate is sourced from PubChem (CID 54069392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).