(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide

C29H28ClN7O2S — CID 171481798

IUPAC(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C29H28ClN7O2S/c1-17-18(2)40-29-26(17)27(21-7-9-22(30)10-8-21)34-23(28-36-35-19(3)37(28)29)15-25(39)33-14-13-32-24(38)11-6-20-5-4-12-31-16-20/h4-12,16,23H,13-15H2,1-3H3,(H,32,38)(H,33,39)/b11-6+/t23-/m0/s1
InChIKeyBIUDFTNJMGSWCJ-VMMLISQSSA-N
MW574.11 g/mol
LogP4.53
Rot. Bonds8

About (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 171481798) has the molecular formula C29H28ClN7O2S and a molecular weight of 574.11 g/mol. Its IUPAC name is (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID171481798
Molecular FormulaC29H28ClN7O2S
Molecular Weight574.11 g/mol
Exact Mass573.17
IUPAC Name(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIInChI=1S/C29H28ClN7O2S/c1-17-18(2)40-29-26(17)27(21-7-9-22(30)10-8-21)34-23(28-36-35-19(3)37(28)29)15-25(39)33-14-13-32-24(38)11-6-20-5-4-12-31-16-20/h4-12,16,23H,13-15H2,1-3H3,(H,32,38)(H,33,39)/b11-6+/t23-/m0/s1
InChIKeyBIUDFTNJMGSWCJ-VMMLISQSSA-N
XLogP4.53
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(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]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-[(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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 171481798) is (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is BIUDFTNJMGSWCJ-VMMLISQSSA-N. The full InChI is InChI=1S/C29H28ClN7O2S/c1-17-18(2)40-29-26(17)27(21-7-9-22(30)10-8-21)34-23(28-36-35-19(3)37(28)29)15-25(39)33-14-13-32-24(38)11-6-20-5-4-12-31-16-20/h4-12,16,23H,13-15H2,1-3H3,(H,32,38)(H,33,39)/b11-6+/t23-/m0/s1.
What are the key properties of (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 574.11 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[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]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 171481798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).