[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate

C29H44IN5O7 — CID 143362956

IUPAC[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate
SMILESCOC(=O)OCC1(NC(=O)NC(C(=O)N2C[C@H](I)CC2C(=O)NC2CC3CCC3=C(N)C2=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C29H44IN5O7/c1-28(2,3)23(33-26(39)34-29(10-6-5-7-11-29)15-42-27(40)41-4)25(38)35-14-17(30)13-20(35)24(37)32-19-12-16-8-9-18(16)21(31)22(19)36/h16-17,19-20,23H,5-15,31H2,1-4H3,(H,32,37)(H2,33,34,39)/t16?,17-,19?,20?,23?/m1/s1
InChIKeyNSNSXKYTUFBENQ-DUSQCRGGSA-N
MW701.60 g/mol
LogP2.67
Rot. Bonds7

About [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate

[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate (PubChem CID 143362956) has the molecular formula C29H44IN5O7 and a molecular weight of 701.60 g/mol. Its IUPAC name is [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate.

Molecular Properties

Compound Name[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate
PubChem CID143362956
Molecular FormulaC29H44IN5O7
Molecular Weight701.60 g/mol
Exact Mass701.23
IUPAC Name[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate
SMILESCOC(=O)OCC1(NC(=O)NC(C(=O)N2C[C@H](I)CC2C(=O)NC2CC3CCC3=C(N)C2=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C29H44IN5O7/c1-28(2,3)23(33-26(39)34-29(10-6-5-7-11-29)15-42-27(40)41-4)25(38)35-14-17(30)13-20(35)24(37)32-19-12-16-8-9-18(16)21(31)22(19)36/h16-17,19-20,23H,5-15,31H2,1-4H3,(H,32,37)(H2,33,34,39)/t16?,17-,19?,20?,23?/m1/s1
InChIKeyNSNSXKYTUFBENQ-DUSQCRGGSA-N
XLogP2.67
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.60
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate?
The IUPAC name of [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate (CID 143362956) is [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate.
What is the SMILES notation for [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate?
The canonical SMILES for [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate is COC(=O)OCC1(NC(=O)NC(C(=O)N2C[C@H](I)CC2C(=O)NC2CC3CCC3=C(N)C2=O)C(C)(C)C)CCCCC1.
What is the InChIKey of [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate?
The InChIKey is NSNSXKYTUFBENQ-DUSQCRGGSA-N. The full InChI is InChI=1S/C29H44IN5O7/c1-28(2,3)23(33-26(39)34-29(10-6-5-7-11-29)15-42-27(40)41-4)25(38)35-14-17(30)13-20(35)24(37)32-19-12-16-8-9-18(16)21(31)22(19)36/h16-17,19-20,23H,5-15,31H2,1-4H3,(H,32,37)(H2,33,34,39)/t16?,17-,19?,20?,23?/m1/s1.
What are the key properties of [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate?
[1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate has a molecular weight of 701.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(4R)-2-[(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)carbamoyl]-4-iodopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methyl methyl carbonate is sourced from PubChem (CID 143362956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).