(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

C30H40ClN5O2S — CID 10816874

IUPAC(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C30H40ClN5O2S/c1-39-18-10-26(32)30(38)36-12-8-21(9-13-36)19-27(37)34-14-16-35(17-15-34)29-25-7-6-24(31)20-23(25)5-4-22-3-2-11-33-28(22)29/h2-3,6-7,11,20-21,26,29H,4-5,8-10,12-19,32H2,1H3/t26-,29?/m0/s1
InChIKeyROEOSNLXLMWGPJ-QUWDGAPNSA-N
MW570.20 g/mol
LogP3.78
Rot. Bonds7

About (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 10816874) has the molecular formula C30H40ClN5O2S and a molecular weight of 570.20 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID10816874
Molecular FormulaC30H40ClN5O2S
Molecular Weight570.20 g/mol
Exact Mass569.26
IUPAC Name(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C30H40ClN5O2S/c1-39-18-10-26(32)30(38)36-12-8-21(9-13-36)19-27(37)34-14-16-35(17-15-34)29-25-7-6-24(31)20-23(25)5-4-22-3-2-11-33-28(22)29/h2-3,6-7,11,20-21,26,29H,4-5,8-10,12-19,32H2,1H3/t26-,29?/m0/s1
InChIKeyROEOSNLXLMWGPJ-QUWDGAPNSA-N
XLogP3.78
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 10816874) is (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is ROEOSNLXLMWGPJ-QUWDGAPNSA-N. The full InChI is InChI=1S/C30H40ClN5O2S/c1-39-18-10-26(32)30(38)36-12-8-21(9-13-36)19-27(37)34-14-16-35(17-15-34)29-25-7-6-24(31)20-23(25)5-4-22-3-2-11-33-28(22)29/h2-3,6-7,11,20-21,26,29H,4-5,8-10,12-19,32H2,1H3/t26-,29?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 570.20 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 10816874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).