[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

C40H40N6O5S — CID 166707797

IUPAC[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C40H40N6O5S/c1-45(39(48)49)32-25-46-37(51-26-32)35(24-41-46)52(50,43-38(47)42-36-33-21-11-13-27(33)23-28-14-12-22-34(28)36)44-40(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-10,15-20,23-24,32H,11-14,21-22,25-26H2,1H3,(H,48,49)(H2,42,43,44,47,50)/t32-,52?/m0/s1
InChIKeyRVAMSZDHRIYXGV-AGEMMLNOSA-N
MW716.86 g/mol
LogP6.79
Rot. Bonds8

About [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (PubChem CID 166707797) has the molecular formula C40H40N6O5S and a molecular weight of 716.86 g/mol. Its IUPAC name is [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
PubChem CID166707797
Molecular FormulaC40H40N6O5S
Molecular Weight716.86 g/mol
Exact Mass716.28
IUPAC Name[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H]1COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C40H40N6O5S/c1-45(39(48)49)32-25-46-37(51-26-32)35(24-41-46)52(50,43-38(47)42-36-33-21-11-13-27(33)23-28-14-12-22-34(28)36)44-40(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-10,15-20,23-24,32H,11-14,21-22,25-26H2,1H3,(H,48,49)(H2,42,43,44,47,50)/t32-,52?/m0/s1
InChIKeyRVAMSZDHRIYXGV-AGEMMLNOSA-N
XLogP6.79
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The IUPAC name of [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (CID 166707797) is [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.
What is the SMILES notation for [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The canonical SMILES for [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is CN(C(=O)O)[C@@H]1COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The InChIKey is RVAMSZDHRIYXGV-AGEMMLNOSA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-45(39(48)49)32-25-46-37(51-26-32)35(24-41-46)52(50,43-38(47)42-36-33-21-11-13-27(33)23-28-14-12-22-34(28)36)44-40(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-10,15-20,23-24,32H,11-14,21-22,25-26H2,1H3,(H,48,49)(H2,42,43,44,47,50)/t32-,52?/m0/s1.
What are the key properties of [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
[(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid has a molecular weight of 716.86 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-[S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-tritylsulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is sourced from PubChem (CID 166707797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).