(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C32H40N6O5S — CID 58286550

IUPAC(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C32H40N6O5S/c1-32(2,3)25(17-29(39)28-15-21-7-5-6-8-26(21)34-28)30(40)37-19-24-16-23(37)20-38(24)31(41)27-10-9-22(18-33-27)35-11-13-36(14-12-35)44(4,42)43/h5-10,15,18,23-25,34H,11-14,16-17,19-20H2,1-4H3/t23-,24-,25+/m0/s1
InChIKeyVPNBSMSCLDPTGV-CCDWMCETSA-N
MW620.78 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286550) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
PubChem CID58286550
Molecular FormulaC32H40N6O5S
Molecular Weight620.78 g/mol
Exact Mass620.28
IUPAC Name(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C32H40N6O5S/c1-32(2,3)25(17-29(39)28-15-21-7-5-6-8-26(21)34-28)30(40)37-19-24-16-23(37)20-38(24)31(41)27-10-9-22(18-33-27)35-11-13-36(14-12-35)44(4,42)43/h5-10,15,18,23-25,34H,11-14,16-17,19-20H2,1-4H3/t23-,24-,25+/m0/s1
InChIKeyVPNBSMSCLDPTGV-CCDWMCETSA-N
XLogP3.01
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286550) is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The InChIKey is VPNBSMSCLDPTGV-CCDWMCETSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-32(2,3)25(17-29(39)28-15-21-7-5-6-8-26(21)34-28)30(40)37-19-24-16-23(37)20-38(24)31(41)27-10-9-22(18-33-27)35-11-13-36(14-12-35)44(4,42)43/h5-10,15,18,23-25,34H,11-14,16-17,19-20H2,1-4H3/t23-,24-,25+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 620.78 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).