ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate

C31H40N4O9S — CID 15986128

IUPACethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C31H40N4O9S/c1-3-43-28(38)19-9-8-11-21(15-19)32-30(40)44-22-16-24-25(17-22)27(37)35(2)14-7-5-4-6-10-20-18-31(20,33-26(24)36)29(39)34-45(41,42)23-12-13-23/h6,8-11,15,20,22-25H,3-5,7,12-14,16-18H2,1-2H3,(H,32,40)(H,33,36)(H,34,39)/b10-6+/t20-,22-,24-,25-,31-/m1/s1
InChIKeyNXDCVSMBZVLKKD-KKOJBSRUSA-N
MW644.75 g/mol
LogP2.49
Rot. Bonds7

About ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate

ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate (PubChem CID 15986128) has the molecular formula C31H40N4O9S and a molecular weight of 644.75 g/mol. Its IUPAC name is ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate
PubChem CID15986128
Molecular FormulaC31H40N4O9S
Molecular Weight644.75 g/mol
Exact Mass644.25
IUPAC Nameethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C31H40N4O9S/c1-3-43-28(38)19-9-8-11-21(15-19)32-30(40)44-22-16-24-25(17-22)27(37)35(2)14-7-5-4-6-10-20-18-31(20,33-26(24)36)29(39)34-45(41,42)23-12-13-23/h6,8-11,15,20,22-25H,3-5,7,12-14,16-18H2,1-2H3,(H,32,40)(H,33,36)(H,34,39)/b10-6+/t20-,22-,24-,25-,31-/m1/s1
InChIKeyNXDCVSMBZVLKKD-KKOJBSRUSA-N
XLogP2.49
TPSA177.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate?
The IUPAC name of ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate (CID 15986128) is ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCN(C)C(=O)[C@@H]3C2)c1.
What is the InChIKey of ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate?
The InChIKey is NXDCVSMBZVLKKD-KKOJBSRUSA-N. The full InChI is InChI=1S/C31H40N4O9S/c1-3-43-28(38)19-9-8-11-21(15-19)32-30(40)44-22-16-24-25(17-22)27(37)35(2)14-7-5-4-6-10-20-18-31(20,33-26(24)36)29(39)34-45(41,42)23-12-13-23/h6,8-11,15,20,22-25H,3-5,7,12-14,16-18H2,1-2H3,(H,32,40)(H,33,36)(H,34,39)/b10-6+/t20-,22-,24-,25-,31-/m1/s1.
What are the key properties of ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate?
ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate has a molecular weight of 644.75 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 15986128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).