(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide

C29H27ClN6O3S — CID 146037625

IUPAC(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2
InChIInChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1
InChIKeyVXVJYUDHNXUFIO-NWMLYGLHSA-N
MW575.09 g/mol
LogP5.02
Rot. Bonds7

About (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 146037625) has the molecular formula C29H27ClN6O3S and a molecular weight of 575.09 g/mol. Its IUPAC name is (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID146037625
Molecular FormulaC29H27ClN6O3S
Molecular Weight575.09 g/mol
Exact Mass574.16
IUPAC Name(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2
InChIInChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1
InChIKeyVXVJYUDHNXUFIO-NWMLYGLHSA-N
XLogP5.02
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 146037625) is (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2.
What is the InChIKey of (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is VXVJYUDHNXUFIO-NWMLYGLHSA-N. The full InChI is InChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1.
What are the key properties of (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 575.09 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[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]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 146037625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).