(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

C33H36ClN7O4S — CID 177373895

IUPAC(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C33H36ClN7O4S/c1-21-22(2)46-33-30(21)31(25-7-9-26(34)10-8-25)38-27(32-40-39-23(3)41(32)33)19-29(43)37-14-16-45-18-17-44-15-13-36-28(42)11-6-24-5-4-12-35-20-24/h4-12,20,27H,13-19H2,1-3H3,(H,36,42)(H,37,43)/b11-6+/t27-/m0/s1
InChIKeyUSNBTXLPADLVFT-NBHGYFDZSA-N
MW662.22 g/mol
LogP4.56
Rot. Bonds14

About (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 177373895) has the molecular formula C33H36ClN7O4S and a molecular weight of 662.22 g/mol. Its IUPAC name is (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID177373895
Molecular FormulaC33H36ClN7O4S
Molecular Weight662.22 g/mol
Exact Mass661.22
IUPAC Name(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C33H36ClN7O4S/c1-21-22(2)46-33-30(21)31(25-7-9-26(34)10-8-25)38-27(32-40-39-23(3)41(32)33)19-29(43)37-14-16-45-18-17-44-15-13-36-28(42)11-6-24-5-4-12-35-20-24/h4-12,20,27H,13-19H2,1-3H3,(H,36,42)(H,37,43)/b11-6+/t27-/m0/s1
InChIKeyUSNBTXLPADLVFT-NBHGYFDZSA-N
XLogP4.56
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.22
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 177373895) is (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is USNBTXLPADLVFT-NBHGYFDZSA-N. The full InChI is InChI=1S/C33H36ClN7O4S/c1-21-22(2)46-33-30(21)31(25-7-9-26(34)10-8-25)38-27(32-40-39-23(3)41(32)33)19-29(43)37-14-16-45-18-17-44-15-13-36-28(42)11-6-24-5-4-12-35-20-24/h4-12,20,27H,13-19H2,1-3H3,(H,36,42)(H,37,43)/b11-6+/t27-/m0/s1.
What are the key properties of (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 662.22 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 177373895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).